Summary

IMPPAT Phytochemical identifier: IMPHY002628

Phytochemical name: 1-(7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl)ethanone

Synonymous chemical names:
khusitone

External chemical identifiers:
CID:14165960

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Chemical structure information

SMILES:
CC1=CC2C(CC1)C(=C)CCC2C(=O)C

InChI:
InChI=1S/C14H20O/c1-9-4-6-12-10(2)5-7-13(11(3)15)14(12)8-9/h8,12-14H,2,4-7H2,1,3H3

InChIKey:
YXIJNEOZFSAIAQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))C=C)CCC6C=O)C

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

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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 oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Oplopane sesquiterpenoids

NP-Likeness score: 2.562

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Chemical structure download