Summary

IMPPAT Phytochemical identifier: IMPHY005222

Phytochemical name: Isobisabolene

Synonymous chemical names:
isobisabolene

External chemical identifiers:
CID:21724304

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Chemical structure information

SMILES:
C=C(C1CCC(=C)CC1)CCC=C(C)C

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

InChIKey:
XMGWPQCLCZIWPP-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 2.56

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Chemical structure download