Summary

IMPPAT Phytochemical identifier: IMPHY011881

Phytochemical name: Carissic acid

Synonymous chemical names:
carissic acid

External chemical identifiers:
CID:73242193, ZINC:ZINC000169636606

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Chemical structure information

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

InChI:
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28+,29+,30-/m0/s1

InChIKey:
WCGUUGGRBIKTOS-FNHDDVLZSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.186

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Chemical structure download