Summary

IMPPAT Phytochemical identifier: IMPHY003798

Phytochemical name: (Z)-alpha-Bisabolene

Synonymous chemical names:
(2)-α-bisabolene, (z )-α-bisabolene, (z)- α -bisabolene, (z)- α-bisabolene, (z)-alpha-bisabolene, (z)-α- bisabolene, (z)-α-bisabolene, (z)-α-bisabolene2, alpha-bisabolene, cis- α -bisabolene, cis-alpha-bisabolene, z-α-bisabolen,, z-α-bisabolene

External chemical identifiers:
CID:5352653, ChEBI:49241, SureChEMBL:SCHEMBL9866541

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Chemical structure information

SMILES:
CC(=CC/C=C(C1CCC(=CC1)C)/C)C

InChI:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-

InChIKey:
YHBUQBJHSRGZNF-AUWJEWJLSA-N

DeepSMILES:
CC=CC/C=CCCCC=CC6))C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 2.65

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Chemical structure download