Summary

IMPPAT Phytochemical identifier: IMPHY016896

Phytochemical name: (4R,4aR)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene

Synonymous chemical names:
γvetivenene

External chemical identifiers:
CID:90470826, ZINC:ZINC000085725454

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Chemical structure information

SMILES:
CC(=C)C1=C[C@@]2(C(=CC1)CCC[C@H]2C)C

InChI:
InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3/t12-,15+/m1/s1

InChIKey:
WHNNPKNATREGBK-DOMZBBRYSA-N

DeepSMILES:
CC=C)C=C[C@@]C=CC6))CCC[C@H]6C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2=CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.258

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Chemical structure download