Summary

IMPPAT Phytochemical identifier: IMPHY000851

Phytochemical name: (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

Synonymous chemical names:
triterpene ester

External chemical identifiers:
CID:469168

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)O[C@@H]1C[C@@]2(C)C(C([C@H]1O)(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(39)24(43-30(40)22-8-10-23(38)11-9-22)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25?,27?,28?,29+,34+,35-,36+,37-/m1/s1

InChIKey:
QNPDXTIZTMEDPN-ODHVOXSDSA-N

DeepSMILES:
Occcccc6))C=O)O[C@@H]C[C@@]C)CC[C@H]6O))C)C))CC[C@@]C6CC[C@@]C6=CC[C@@]C6CCC)C)CC6)))))C=O)O))))))C)))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CCC3C4=CCC5CCCCC5C4CCC3C2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.516

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Chemical structure download