Summary

IMPPAT Phytochemical identifier: IMPHY016638

Phytochemical name: (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Synonymous chemical names:
eremophila-7(11),9-dien-8-one

External chemical identifiers:
CID:75953513

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Chemical structure information

SMILES:
CC(=C1CC2(C)C(C)CCCC2=C(C1=O)O)C

InChI:
InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3

InChIKey:
PIGIXBXGOOKXOZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC)CC)CCCC6=CC%10=O))O))))))))))C

Functional groups:
CC(C)=C1CCC(C)=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCCC2=CC1=O

Scaffold Graph/Node level:
CC1CC2CCCCC2CC1O

Scaffold Graph level:
CC1CC2CCCCC2CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 1.884

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Chemical structure download