Summary

IMPPAT Phytochemical identifier: IMPHY004170

Phytochemical name: (1R,3aR,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

Synonymous chemical names:
liquidambaric acid

External chemical identifiers:
CID:122173232, ZINC:ZINC000584567127

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@@]2([C@H]1[C@@H]1CC[C@@H]3[C@]([C@@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O

InChI:
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,24+,27-,28-,29-,30+/m0/s1

InChIKey:
SLJTWDNVZKIDAU-DCFWQFSVSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@@][C@H]5[C@@H]CC[C@@H][C@][C@@]6C)CC%10)))C)CC[C@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O

Functional groups:
C=C(C)C, CC(=O)O, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.104

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Chemical structure download