Summary

IMPPAT Phytochemical identifier: IMPHY015786

Phytochemical name: 8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid

Synonymous chemical names:
khusilic acid

External chemical identifiers:
CID:562404

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Chemical structure information

SMILES:
C=CC1CCC(=C)C2C1C=C(CC2)C(=O)O

InChI:
InChI=1S/C14H18O2/c1-3-10-5-4-9(2)12-7-6-11(14(15)16)8-13(10)12/h3,8,10,12-13H,1-2,4-7H2,(H,15,16)

InChIKey:
OBKSUSLJGNFZDQ-UHFFFAOYSA-N

DeepSMILES:
C=CCCCC=C)CC6C=CCC6))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bicyclogermacrane sesquiterpenoids

NP-Likeness score: 2.378

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Chemical structure download