(-)-Phaseollidin
precursor
Showing entry for (-)-Phaseollidin
Identification
- PhytoHub ID
- PHUB001709
- Name
- (-)-Phaseollidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.376
- Monoisotopic Mass
- 324.136159124
- Chemical Formula
- C20H20O4
- IUPAC Name
- (1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol
- InChI Key
- OFWYIUYVHYPQNX-JXFKEZNVSA-N
- InChI Identifier
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
- SMILES
[H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C(CC=C(C)C)C(O)=CC=C21
- Structure
Structure for (-)-Phaseollidin
Calculated Properties
- Solubility (ALOGPS)
- 2.79e-02 g/l
- LogS (ALOGPS)
- -4.06
- LogP (ALOGPS)
- 3.79
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 58.92
- Refractivity
- 92.8216
- Polarizability
- 34.56705073735168
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.592245665846581
- pKa (strongest acidic)
- 9.087967627298111
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanoisoflavonoids
- Direct Parent Name
- Pterocarpans
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Benzofurans", "Coumarans", "Hydrocarbon derivatives", "Isoflavanols", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["Pterocarpanes", "Pterocarpans", "pterocarpans"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Chromane", "Coumaran", "Ether", "Hydrocarbon derivative", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pterocarpan"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05422664,3.945174697);(69.06987671,2.26772137);(95.04914126,1.536419603);(97.06479133,1.240071912);(157.0647913,2.118747744);(159.0804414,2.334416344);(163.1117415,1.888492238);(177.0910061,1.328670429);(255.0651853,1.294715805);(269.0808353,3.509939223);(281.0808353,4.826668818);(283.0964854,4.442558619);(307.1328709,2.852553609);(325.1434356,46.91994121) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,2.51185784);(41.03857658,0.8147937796);(55.05422664,13.75773457);(57.06987671,1.143356156);(65.03857658,0.7330206932);(67.05422664,0.9197468091);(69.06987671,7.697882432);(95.04914126,0.8364812581);(107.0491413,0.9228142913);(123.0440559,2.246004504);(157.0647913,0.915391568);(159.0804414,1.532774934);(161.0960915,0.7022340284);(177.0910061,1.693382567);(213.0910061,1.02761257);(215.1066561,0.9993960437);(231.1015708,0.8454708051);(241.0859207,0.9881047418);(253.0495352,1.032787798);(267.0651853,1.980444061);(269.0808353,8.856676659);(281.0808353,2.02758711);(281.1172208,0.7111036177);(283.0964854,1.60989663);(283.1328709,0.9752034711);(285.1121354,1.314149188);(295.1328709,2.866428058);(297.148521,3.079980511);(307.1328709,3.330224474);(309.1121354,2.276926087);(325.1434356,9.576946642) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.490848915);(49.00727645,1.426169786);(51.02292652,1.370511346);(53.03857658,1.426055802);(55.05422664,10.46999556);(57.06987671,1.230365151);(63.02292652,0.9588019912);(65.03857658,8.951859616);(67.05422664,1.807418421);(69.06987671,2.152751972);(79.05422664,1.790380369);(81.0334912,1.649529825);(81.06987671,1.489122547);(89.03857658,1.002261355);(95.04914126,4.472006516);(97.06479133,1.76729929);(99.08044139,2.057793004);(105.0334912,2.718514263);(111.0440559,1.438666412);(115.0542266,1.012212625);(117.0334912,1.318117893);(129.0698767,1.688368763);(141.0334912,1.751955773);(145.0284058,1.173717638);(147.0440559,1.547849374);(157.0647913,3.40394855);(169.0647913,1.778747141);(197.0597059,0.9791436916);(213.0910061,1.002906465);(279.1015708,1.037724104);(307.1328709,1.417850229) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (255.0662824,1.382807175);(293.118318,1.081685506);(295.133968,1.346925056);(305.118318,2.505728116);(307.0975825,0.6614761533);(323.1288827,85.38028431) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.443761513);(69.07097387,1.988850048);(147.045153,1.342763687);(225.0557177,1.367304321);(255.0662824,6.552376648);(281.0819325,1.483266751);(281.118318,1.857842925);(283.0975825,1.548222792);(291.1026679,1.933200543);(293.118318,7.856357773);(295.133968,4.018940328);(305.118318,3.119807563);(307.0975825,1.251668871);(323.1288827,45.03651223) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.680798904);(55.0553238,1.274329478);(81.07097387,0.9889097918);(93.03458836,2.465953446);(109.029503,2.530241121);(117.0345884,1.779917733);(147.045153,2.108446247);(147.0815386,1.047782871);(149.0608031,0.9885517479);(159.045153,2.86024407);(159.0815386,2.109219043);(173.0971886,1.903341642);(175.0764532,1.090913051);(181.0658885,1.478506762);(183.0815386,1.393352389);(185.0608031,1.886891392);(211.0764532,1.26434203);(213.0921032,2.06477432);(223.0400677,1.818481809);(225.0557177,6.220238383);(237.0557177,1.154422328);(237.0921032,1.098689474);(239.0713678,1.572712751);(265.1234034,4.097130173);(277.1234034,2.405968141);(279.1026679,2.397483662);(291.1026679,2.032069106);(293.118318,2.145052686);(295.133968,2.117976788);(305.118318,1.655744519);(307.0975825,1.321784531) |
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