Summary

IMPPAT Phytochemical identifier: IMPHY008439

Phytochemical name: Kolavonic acid

Synonymous chemical names:
kolavonic acid

External chemical identifiers:
CID:101324816, ZINC:ZINC000085647659

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Chemical structure information

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

InChI:
InChI=1S/C18H28O3/c1-12-8-10-18(4)14(16(20)21)6-5-7-15(18)17(12,3)11-9-13(2)19/h6,12,15H,5,7-11H2,1-4H3,(H,20,21)/t12-,15-,17+,18+/m1/s1

InChIKey:
QWBXOCNPBJFCSB-ZYUBPSHWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.902

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Chemical structure download