Summary

IMPPAT Phytochemical identifier: IMPHY014272

Phytochemical name: 2-Oxo-kolavenic acid

Synonymous chemical names:
2-oxo-kolavenic acid, 2-oxokolavenic acid

External chemical identifiers:
CID:13918477, ChEMBL:CHEMBL2269078, ZINC:ZINC000035465086

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Chemical structure information

SMILES:
C/C(=CC(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C

InChI:
InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1

InChIKey:
SLMFLTPPPXRYHP-OHGCEXCKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.009

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Chemical structure download