Summary

IMPPAT Phytochemical identifier: IMPHY017136

Phytochemical name: (1R,4R)-1,4-Dimethyl-7-isopropyl-1,2,3,4,5,6-hexahydroazulene

Synonymous chemical names:
γ-guaiene

External chemical identifiers:
CID:15560256

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Chemical structure information

SMILES:
CC(C1=CC2=C([C@@H](CC1)C)CC[C@H]2C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3/t11-,12-/m1/s1

InChIKey:
YLPOFTFBOIPYLE-VXGBXAGGSA-N

DeepSMILES:
CCC=CC=C[C@@H]CC7))C))CC[C@H]5C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C(CCC1)CCC2

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.093

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Chemical structure download