Summary

IMPPAT Phytochemical identifier: IMPHY003680

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

Synonymous chemical names:
cochalic acid

External chemical identifiers:
CID:6453034

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CCC2[C@]3(C)CC[C@@H](C2(C)C)O)[C@@H]2[C@@]1(CCC(C2)(C)C)C(=O)O

InChI:
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,22+,23+,27+,28-,29-,30-/m1/s1

InChIKey:
YKOPWPOFWMYZJZ-GHQYYBFDSA-N

DeepSMILES:
O[C@H]C[C@]C)C=CC[C@H][C@@]6C)CCC[C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H][C@@]6CCCC6)C)C))))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: Oleanane triterpenoids

NP-Likeness score: 3.31

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Chemical structure download