Summary

IMPPAT Phytochemical identifier: IMPHY015971

Phytochemical name: 6-methyl-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane

Synonymous chemical names:
trans-z-α-bisabolene epoxide

External chemical identifiers:
CID:5363099, SureChEMBL:SCHEMBL9864712

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Chemical structure information

SMILES:
CC(=CC/C=C(C1CCC2(C(C1)O2)C)/C)C

InChI:
InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7-

InChIKey:
BOWJPMUUGHPAAF-GHXNOFRVSA-N

DeepSMILES:
CC=CC/C=CCCCCCC6)O3))C)))))/C)))))C

Functional groups:
C/C=C(C)C, CC1OC1(C)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OC2C1

Scaffold Graph/Node level:
C1CCC2OC2C1

Scaffold Graph level:
C1CCC2CC2C1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 3.366

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Chemical structure download