Summary

IMPPAT Phytochemical identifier: IMPHY017843

Phytochemical name: alpha-Bisabolene epoxide

Synonymous chemical names:
α-bisabolene epoxide

External chemical identifiers:
CID:91747889

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Chemical structure information

SMILES:
CC1=CCC(CC1)/C(=CCC1OC1(C)C)/C

InChI:
InChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,7,13-14H,6,8-10H2,1-4H3/b12-7-

InChIKey:
FCTNIRISXRXNLP-GHXNOFRVSA-N

DeepSMILES:
CC=CCCCC6))/C=CCCOC3C)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:
C1=CCC(C=CCC2CO2)CC1

Scaffold Graph/Node level:
C1CCC(CCCC2CO2)CC1

Scaffold Graph level:
C1CCC(CCCC2CC2)CC1

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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: 2.944

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Chemical structure download