Lactupicrin
precursor
Showing entry for Lactupicrin
Identification
- PhytoHub ID
- PHUB000134
- Name
- Lactupicrin
- Systematic Name
- Not Available
- Synonyms
- Intibin
- CAS Number
- Not Available
- Average Mass
- 410.422
- Monoisotopic Mass
- 410.136553048
- Chemical Formula
- C23H22O7
- IUPAC Name
- (3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
- InChI Key
- UMVSOHBRAQTGQI-XGARDCMYSA-N
- InChI Identifier
InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
- SMILES
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O
- Structure
Structure for Lactupicrin
Calculated Properties
- Solubility (ALOGPS)
- 8.77e-02 g/l
- LogS (ALOGPS)
- -3.67
- LogP (ALOGPS)
- 1.99
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 110.13
- Refractivity
- 107.7194
- Polarizability
- 42.28000661833716
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7605641572173
- pKa (strongest acidic)
- 9.496422100642308
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parent Names
- ["Benzene and substituted derivatives", "Dicarboxylic acids and derivatives", "Enoate esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Oxacyclic compounds", "Primary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Guaianolide", "sesquiterpene lactone"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Lactone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (95.04968984,1.435544035);(107.0496898,3.326661078);(133.0289544,1.762520743);(135.0446045,14.36762657);(239.0708192,0.7689767939);(241.0864693,2.74039534);(243.1021193,0.9696732317);(257.0813839,1.206260765);(259.097034,8.194124764);(261.112684,0.8421231997);(277.1075986,4.922579157);(317.1025133,0.496390637);(321.112684,1.600635197);(335.0919486,0.9518879584);(337.1075986,0.8654510314);(339.1232487,1.455362322);(347.1283341,0.7562226647);(357.1338134,0.6735427052);(363.1232487,0.5563217896);(365.1025133,0.7409261572);(365.1388988,1.325052259);(367.1181633,0.650624553);(367.1545488,1.106205464);(369.1338134,1.12493483);(375.1232487,1.550500302);(375.1232487,2.311855888);(379.1181633,0.9252403968);(381.1338134,0.7679367794);(393.1338134,19.14493654);(393.1338134,3.276145451);(411.1443781,19.18334139) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (95.04968984,1.469595852);(107.0496898,7.966350144);(133.0289544,2.63928243);(135.0446045,23.15471685);(149.0602545,1.332378327);(159.0446045,1.363521225);(163.0759046,2.135188171);(187.0759046,1.990495836);(193.0864693,1.008043668);(203.0708192,2.052884379);(207.1021193,2.341455137);(241.0864693,4.468365403);(243.1021193,1.596898875);(259.097034,11.96908485);(261.112684,1.674408789);(277.1075986,3.530898045);(293.0813839,2.018658752);(319.097034,1.478917325);(321.0762985,1.130235117);(321.112684,3.139403812);(323.0919486,1.113112962);(323.1283341,1.124980945);(331.1545488,1.14834761);(335.0919486,1.399480034);(345.112684,1.112201467);(369.1338134,1.618112566);(375.1232487,2.123864418);(375.1232487,1.506347164);(381.1338134,1.650967187);(393.1338134,6.454345875);(411.1443781,2.287456789) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,2.073240114);(53.03912516,1.563165384);(65.03912516,2.351766615);(67.05477522,1.688202319);(77.03912516,3.999047569);(93.03403978,1.817425487);(95.04968984,2.096008528);(103.0183897,2.202637515);(105.0340398,2.389293908);(107.0496898,13.26828307);(119.0496898,1.73559874);(133.0289544,3.089723433);(135.0446045,13.7343958);(137.0602545,1.910645922);(149.0602545,4.12857329);(151.0759046,3.447087377);(159.0446045,1.944386694);(173.0602545,3.297741866);(175.0759046,3.02126246);(185.0602545,1.558928838);(189.0551691,1.803889129);(193.0864693,1.549811813);(201.0551691,3.207879114);(201.0915547,1.583349757);(229.0864693,1.984541488);(241.0864693,1.923374967);(243.1021193,2.593863567);(255.0657338,1.810494303);(259.097034,7.791097394);(369.1338134,2.150477611);(381.1338134,2.283805933) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.42907001);(93.03403978,0.5514579473);(105.0340398,0.4122065801);(107.0496898,4.98916402);(133.0289544,6.073725736);(151.0395191,2.457659188);(213.0915547,0.4143852652);(227.0708192,0.4469342379);(229.0864693,0.821408575);(231.1021193,1.959370292);(239.0708192,0.3298435595);(241.0864693,0.359310297);(243.0657338,0.3326004275);(245.0813839,0.4641003506);(255.0657338,0.416867859);(257.0813839,6.645783672);(259.097034,0.4262727282);(275.0919486,10.52985831);(333.112684,0.4046316254);(335.1283341,0.954079207);(347.1283341,0.9645691548);(355.1181633,0.3546833148);(361.1075986,0.7480538538);(363.1232487,0.6646034578);(365.1388988,8.830653478);(367.1181633,0.3072541295);(379.1181633,5.108381223);(391.1181633,7.489424794);(391.1181633,1.401658011);(393.0974279,0.672092798);(409.128728,34.03989589) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (93.03403978,2.033318401);(107.0496898,6.376053594);(109.0653399,0.9236843833);(133.0289544,8.784133743);(151.0395191,6.769720826);(221.0813839,1.133238116);(227.0708192,1.51724814);(229.0864693,1.388694698);(231.1021193,4.904249806);(241.0864693,1.194523204);(243.0657338,1.56658381);(245.0813839,4.31066262);(257.0813839,10.30094602);(259.097034,1.108610149);(275.0919486,10.5577678);(285.0762985,0.8541530009);(301.0712131,0.9182208861);(335.1283341,2.199578967);(347.1283341,0.7909407343);(355.1181633,1.415303857);(361.1075986,0.9140663858);(363.1232487,0.8552724862);(365.1025133,0.9020058434);(365.1388988,5.354921156);(367.0817778,0.7155218684);(367.1181633,1.737137754);(377.1025133,0.8416222647);(379.1181633,5.09892869);(391.1181633,5.712259189);(393.0974279,0.9212387512);(409.128728,7.899392853) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.991884216);(65.03912516,0.928990977);(93.03403978,3.328968518);(105.0340398,1.934945643);(107.0496898,4.996696282);(119.0496898,2.569100018);(121.0289544,2.567185057);(123.0446045,0.8974692124);(133.0289544,17.31013758);(137.023869,1.774351662);(139.0395191,4.114908069);(147.0446045,2.598909198);(149.0602545,3.493077963);(151.0395191,5.173799328);(161.0602545,0.9199896783);(177.0551691,3.26991904);(191.0708192,1.000556669);(199.0759046,1.196846901);(201.0915547,0.9388916041);(215.0344337,2.210935437);(217.0500838,3.935382258);(219.0657338,3.461644265);(221.0813839,7.350734427);(227.0708192,2.070217707);(229.0864693,2.681607377);(231.1021193,9.52974556);(243.0657338,1.48154772);(245.0813839,2.111493715);(257.0813839,1.235890328);(259.0606485,1.460725435);(391.1181633,1.463448154) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chicory | Vegetables, Root vegetables | Publications | Show | |
| Lettuce | Vegetables, Leaf vegetables | Publications | Show |
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