Summary

IMPPAT Phytochemical identifier: IMPHY014806

Phytochemical name: Caswell No. 264AB

Synonymous chemical names:
a-cubebene, alpha cubebene, alpha-cubebene, alpha-cubebine, alpha-cubenene, cubebene, alpha, cubebene,alpha-, α-cubebene

External chemical identifiers:
CID:442359, ChEBI:10224, ZINC:ZINC000008234284, FDASRS:438H9S5RG9, SureChEMBL:SCHEMBL310247

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=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/t11-,12+,13-,14-,15+/m1/s1

InChIKey:
XUEHVOLRMXNRKQ-KHMAMNHCSA-N

DeepSMILES:
CC[C@@H]CC[C@H][C@][C@H]6[C@H]3C=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