Summary

IMPPAT Phytochemical identifier: IMPHY011982

Phytochemical name: alpha-Cubebene

Synonymous chemical names:
(α-cubebene), α- cubebene, α-cu bebene, α-cub ebene, α-cubenene

External chemical identifiers:
CID:86609, SureChEMBL:SCHEMBL11068150

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Chemical structure information

SMILES:
CC(C1CCC(C23C1C2C(=CC3)C)C)C

InChI:
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3

InChIKey:
XUEHVOLRMXNRKQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC6C3C=CC6))C)))))C)))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC23C1

Scaffold Graph/Node level:
C1CCC23CCCC2C3C1

Scaffold Graph level:
C1CCC23CCCC2C3C1

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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: Cubebane sesquiterpenoids

NP-Likeness score: 3.131

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Chemical structure download