Summary

IMPPAT Phytochemical identifier: IMPHY007376

Phytochemical name: beta-Cubebene

Synonymous chemical names:
b-cubebene, bcubebene, beta-cubebene, cubebene, beta, cubebene, beta-, cubebene,β-, β- cubebene, β-cubebene, β-cubebenet

External chemical identifiers:
CID:93081, ChEBI:10363, ZINC:ZINC000008234285, SureChEMBL:SCHEMBL4086619

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=C)CC3)C)C

InChI:
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

InChIKey:
FSRZGYRCMPZNJF-KHMAMNHCSA-N

DeepSMILES:
CC[C@@H]CC[C@H][C@][C@H]6[C@H]3C=C)CC6))))))C)))))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC23CCCCC2C13

Scaffold Graph/Node level:
CC1CCC23CCCCC2C13

Scaffold Graph level:
CC1CCC23CCCCC2C13

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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: 3.077

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Chemical structure download