Theasinensin A
precursor
Showing entry for Theasinensin A
Identification
- PhytoHub ID
- PHUB000289
- Name
- Theasinensin A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 914.734
- Monoisotopic Mass
- 914.154172735
- Chemical Formula
- C44H34O22
- IUPAC Name
- (2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- InChI Key
- YUULFXAQUWEYNP-GXAWFILRSA-N
- InChI Identifier
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
- SMILES
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1
- Structure
Structure for Theasinensin A
Calculated Properties
- Solubility (ALOGPS)
- 1.46e-01 g/l
- LogS (ALOGPS)
- -3.80
- LogP (ALOGPS)
- 3.48
- Hydrogen Acceptors
- 20
- Hydrogen Donors
- 16
- Rotatable Bond Count
- 8
- Polar Surface Area
- 394.74000000000007
- Refractivity
- 222.56880000000004
- Polarizability
- 85.36465694782387
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.548931353691426
- pKa (strongest acidic)
- 7.580599396838494
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 9518
- PubChem
- 442543
- Chemistry Dashboard
- DTXSID50331871
- Phenol-Explorer
- 777
- PeakForestCompound
- 000251
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Complex tannins
- Direct Parent Name
- Complex tannins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzoyl derivatives", "Biphenols", "Biphenyls and derivatives", "Carboxylic acid esters", "Catechin gallates", "Dicarboxylic acids and derivatives", "Epigallocatechins", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["Condensed tannins (Proanthocyanidins)", "Proanthocyanidins", "tannin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Biphenol", "Biphenyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin", "Catechin gallate", "Chromane", "Complex tannin", "Dicarboxylic acid or derivatives", "Epigallocatechin", "Ether", "Flavan", "Flavan-3-ol", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (121.033188,0.572807);(123.046005,0.562758);(139.039276,100.0);(140.043228,5.677821);(151.038757,14.018692);(152.046509,0.673299);(153.018356,12.038991);(154.018906,1.025023);(163.039444,3.557431);(169.046387,0.914481);(179.066528,1.155663);(181.051025,4.200583);(187.033508,0.482364);(205.049911,2.140488);(247.062637,1.025023);(271.064728,0.683348);(277.079468,1.05517);(289.072754,40.809969);(290.074707,4.853784);(291.071167,1.286303);(307.082153,6.280776);(308.087921,1.165712);(321.089233,0.452216);(333.058563,1.426992);(437.092072,0.552708);(441.082214,0.633102);(459.091125,49.53271);(460.09433,10.60195);(461.103058,0.813989);(575.130371,0.703447);(607.102112,0.572807) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0446045,3.969269654);(125.023869,2.628510844);(125.0602545,0.84435157);(127.0759046,0.5201892795);(129.0915547,0.5203524198);(131.1072047,0.5134716561);(139.0395191,26.02288812);(141.0551691,1.297137837);(143.0708192,0.7591727821);(145.0864693,0.7594140632);(147.1021193,0.7594140632);(153.0187836,11.32502852);(171.0293483,1.102289817);(411.0716071,0.5261357507);(457.0770864,1.097509803);(459.0927364,0.4551118246);(575.1189512,0.6342489422);(577.1346012,0.6572198113);(581.0931304,1.676202466);(583.1087804,0.4959942615);(609.088045,1.075928484);(611.103695,2.589671873);(743.1248244,1.637472457);(745.1404745,6.831989294);(747.1561245,1.275765982);(763.1510392,2.529946985);(789.1303037,0.7114884621);(793.1252183,0.6850972418);(805.1252183,0.5126021802);(897.1514331,3.562185709);(915.1619978,22.02393784) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (123.0446045,16.82595357);(125.023869,3.966346532);(125.0602545,2.267725296);(127.0759046,2.036772229);(129.0915547,1.949872619);(131.1072047,1.909056232);(139.0395191,19.41498818);(151.0395191,2.624655248);(153.0187836,15.47398518);(321.0610424,1.532176612);(333.0610424,0.7406371696);(441.0821717,0.6872028764);(455.0614363,1.042382008);(457.0770864,1.799203356);(459.0927364,0.7067809275);(577.1346012,0.7997392173);(581.0931304,1.889184997);(583.1087804,0.8579313518);(593.0931304,0.9740052801);(595.1087804,0.687941995);(609.088045,1.65292162);(611.103695,2.447131155);(731.1248244,1.358286862);(733.1404745,1.972012675);(743.1248244,1.00525579);(745.1404745,3.516477698);(763.1510392,2.346315409);(855.1408684,0.8997090165);(885.1514331,0.8657885694);(897.1514331,2.857413073);(915.1619978,2.892147253) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.03403978,2.516900457);(81.03403978,1.412568281);(93.03403978,1.297940831);(95.01330434,1.963827068);(97.0289544,4.002179327);(107.0496898,3.385770534);(109.0653399,1.385955683);(113.023869,1.238424194);(123.008219,2.625014513);(123.0446045,13.36253908);(125.023869,2.264085746);(125.0602545,2.84643122);(127.0759046,2.342292553);(129.0915547,2.514976798);(139.0395191,19.66197082);(141.0551691,1.301589608);(145.0864693,1.251540109);(147.1021193,1.251540109);(153.0187836,9.661055784);(581.0931304,1.645528238);(593.0931304,1.213331591);(595.1087804,1.853940116);(607.0723949,1.400703005);(613.1193451,1.23130663);(743.1248244,1.255102982);(747.1561245,1.730567945);(763.1510392,2.986759937);(853.1252183,3.172286798);(855.1408684,3.477104383);(857.1565185,1.321354566);(897.1514331,2.425411093) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (123.008219,0.3250768191);(125.023869,6.009600064);(127.0395191,0.2126946401);(137.023869,0.6126283141);(151.0031336,2.411315687);(166.9980482,0.768672194);(169.0136983,12.23608269);(303.0504777,1.141070173);(305.0661278,0.2534438493);(319.0453923,0.2405914406);(331.0453923,1.088617387);(333.0610424,0.6922980825);(385.055957,0.3109937865);(455.0614363,0.8874441262);(457.0770864,3.896359298);(459.0927364,0.2337860481);(525.0669156,0.2303470818);(581.0931304,1.432667919);(593.0931304,0.312462116);(609.088045,0.4651666072);(743.1248244,1.243589389);(761.1353891,6.071066526);(787.1146536,0.2069506146);(791.1095683,0.756186193);(827.1459538,0.6956986299);(841.1252183,0.3451966045);(855.1408684,1.567280288);(883.135783,0.5424389565);(883.135783,0.2904893727);(895.135783,2.901354677);(913.1463477,51.61843043) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (123.008219,0.8361533506);(125.023869,11.84096537);(127.0395191,0.9663373511);(151.0031336,3.771696577);(169.0136983,17.99942275);(287.0555631,1.644529754);(289.0712131,0.9655749806);(303.0504777,1.242194917);(317.0297422,0.8486635707);(319.0453923,2.282265857);(455.0614363,1.630624559);(457.0770864,7.374265103);(527.0825657,0.823165786);(575.1189512,0.8039964193);(581.0931304,2.081350959);(591.1138658,0.7641112779);(609.088045,3.548525464);(637.0829596,1.508265673);(715.0935243,0.7726386628);(743.1248244,2.698012456);(745.1404745,1.398169977);(761.1353891,3.048270552);(773.0990036,1.676075414);(775.1146536,7.907645444);(787.1146536,2.463786296);(827.1459538,0.9211520135);(853.1252183,0.9294873541);(855.1408684,2.230450175);(895.135783,3.680200827);(897.1150476,1.023959173);(913.1463477,10.31804193) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (83.01330434,1.594804292);(91.01838972,1.00555474);(107.0133043,5.336905524);(109.0289544,1.884892241);(111.0446045,1.395156723);(123.008219,1.787298954);(125.023869,27.46343633);(127.0395191,0.8917370683);(129.0551691,2.302258024);(131.0708192,2.427019354);(151.0031336,5.425102015);(153.0187836,0.9451933389);(169.0136983,22.79235683);(301.0348276,0.929925056);(303.0504777,1.391981072);(305.0661278,1.065917002);(319.0453923,1.261550275);(453.0457862,0.9423816093);(455.0614363,0.9787845374);(457.0770864,2.367587564);(581.0931304,1.569961503);(605.0931304,0.8682701741);(609.088045,0.9749253531);(623.103695,1.815998114);(637.0829596,2.461430851);(721.0465741,0.8600969952);(731.1248244,2.21513841);(745.1404745,0.9354674753);(827.1459538,0.9092954573);(855.1408684,1.260520968);(895.135783,1.939052143) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (169.01425,15.88);(169.01425,15.88);(169.01425,15.88);(169.01425,15.88);(609.12498,14.15);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(743.12537,45.22);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(761.13594,100.0);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62);(913.1469,55.62) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (125.02442,86.99);(125.02442,86.99);(125.02442,86.99);(125.02442,86.99);(127.04007,7.57);(127.04007,7.57);(127.04007,7.57);(137.02442,11.35);(137.02442,11.35);(139.04007,25.56);(141.05572,8.56);(151.00368,17.56);(151.00368,17.56);(153.01933,47.61);(153.01933,47.61);(153.01933,47.61);(155.03498,23.79);(155.03498,23.79);(157.05063,7.75);(157.05063,7.75);(166.9986,10.91);(166.9986,10.91);(169.01425,40.0);(169.01425,40.0);(169.01425,40.0);(169.01425,40.0);(727.13046,17.83);(727.13046,17.83);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(743.12537,21.94);(745.14102,8.06);(769.10464,16.12);(787.1152,10.61);(787.1152,10.61);(827.1465,11.79);(827.1465,11.79);(843.14142,7.99);(843.14142,7.99);(853.12577,10.31);(857.15707,23.53);(857.15707,23.53);(857.15707,23.53);(871.13633,13.83);(871.13633,13.83);(871.13633,13.83);(871.13633,13.83);(885.15198,60.59);(885.15198,60.59);(885.15198,60.59);(885.15198,60.59);(885.15198,60.59);(885.15198,60.59);(885.15198,60.59);(895.13633,38.57);(895.13633,38.57);(895.13633,38.57);(895.13633,38.57);(895.13633,38.57);(895.13633,38.57);(895.13633,38.57);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0);(913.1469,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,17.37);(96.99312,6.1);(101.02442,7.22);(109.0295,16.77);(109.0295,16.77);(111.00877,9.43);(123.00877,17.96);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(129.05572,7.24);(129.05572,7.24);(137.02442,8.43);(137.02442,8.43);(151.00368,8.67);(151.00368,8.67);(166.9986,8.35);(166.9986,8.35);(169.01425,45.59);(169.01425,45.59);(169.01425,45.59);(169.01425,45.59);(175.0612,5.31);(175.0612,5.31);(247.02481,6.14);(731.12537,12.62);(775.1152,5.79);(787.1152,12.5);(787.1152,12.5);(789.13085,5.56);(827.1465,39.25);(827.1465,39.25);(829.16215,8.4);(841.12577,8.72);(841.12577,8.72);(843.14142,26.41);(843.14142,26.41);(845.15707,7.97);(853.12577,12.08);(855.14142,8.0);(855.14142,8.0);(855.14142,8.0);(857.15707,21.42);(857.15707,21.42);(857.15707,21.42);(871.13633,10.6);(871.13633,10.6);(871.13633,10.6);(871.13633,10.6);(885.15198,33.05);(885.15198,33.05);(885.15198,33.05);(885.15198,33.05);(885.15198,33.05);(885.15198,33.05);(885.15198,33.05);(895.13633,12.43);(895.13633,12.43);(895.13633,12.43);(895.13633,12.43);(895.13633,12.43);(895.13633,12.43);(895.13633,12.43);(911.13125,9.43);(911.13125,9.43);(911.13125,9.43);(911.13125,9.43) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (125.02332,7.61);(125.02332,7.61);(125.02332,7.61);(153.01824,16.63);(153.01824,16.63);(153.01824,16.63);(153.01824,16.63);(153.01824,16.63);(575.1184,7.18);(727.12936,24.32);(745.13993,88.69);(745.13993,88.69);(745.13993,88.69);(745.13993,88.69);(745.13993,88.69);(745.13993,88.69);(747.15558,9.44);(747.15558,9.44);(747.15558,9.44);(747.15558,9.44);(747.15558,9.44);(747.15558,9.44);(747.15558,9.44);(789.12976,8.21);(789.12976,8.21);(789.12976,8.21);(789.12976,8.21);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(897.15088,41.3);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (97.02841,14.6);(125.02332,21.27);(125.02332,21.27);(125.02332,21.27);(127.03897,22.61);(127.03897,22.61);(127.03897,22.61);(135.00767,33.91);(137.02332,17.97);(137.02332,17.97);(137.02332,17.97);(137.02332,17.97);(141.05462,11.99);(151.00258,8.5);(151.00258,8.5);(153.01824,71.35);(153.01824,71.35);(153.01824,71.35);(153.01824,71.35);(153.01824,71.35);(171.0288,11.25);(171.0288,11.25);(171.0288,11.25);(335.07614,9.64);(717.14501,10.8);(717.14501,10.8);(745.13993,37.02);(745.13993,37.02);(745.13993,37.02);(745.13993,37.02);(745.13993,37.02);(745.13993,37.02);(747.15558,13.96);(747.15558,13.96);(747.15558,13.96);(747.15558,13.96);(747.15558,13.96);(747.15558,13.96);(747.15558,13.96);(763.15049,10.84);(763.15049,10.84);(775.11411,9.68);(777.12976,10.24);(789.12976,28.52);(789.12976,28.52);(789.12976,28.52);(789.12976,28.52);(845.15597,8.53);(857.15597,18.54);(859.17162,46.62);(871.13523,10.43);(871.13523,10.43);(887.16653,28.05);(887.16653,28.05);(887.16653,28.05);(887.16653,28.05);(887.16653,28.05);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(897.15088,36.37);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0);(915.16145,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.03349,24.96);(95.01276,18.18);(111.04406,22.1);(125.02332,40.77);(125.02332,40.77);(125.02332,40.77);(127.03897,18.18);(127.03897,18.18);(127.03897,18.18);(139.03897,14.24);(139.03897,14.24);(139.03897,14.24);(139.03897,14.24);(141.05462,17.07);(151.00258,11.19);(151.00258,11.19);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(159.06519,11.13);(161.08084,12.51);(161.08084,12.51);(171.0288,17.18);(171.0288,17.18);(171.0288,17.18);(413.08671,12.39);(575.1184,25.06);(577.13405,19.1);(591.11332,12.05);(595.10823,31.64);(743.12428,13.07);(747.15558,27.49);(747.15558,27.49);(747.15558,27.49);(747.15558,27.49);(747.15558,27.49);(747.15558,27.49);(747.15558,27.49);(763.15049,10.36);(763.15049,10.36);(777.12976,12.28);(789.12976,23.69);(789.12976,23.69);(789.12976,23.69);(789.12976,23.69);(831.14032,14.74);(841.12467,13.64);(845.15597,13.02);(857.15597,34.84);(859.17162,35.3);(887.16653,22.26);(887.16653,22.26);(887.16653,22.26);(887.16653,22.26);(887.16653,22.26);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(897.15088,14.09);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72);(915.16145,47.72) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available