Summary

IMPPAT Phytochemical identifier: IMPHY003962

Phytochemical name: beta-Guaiene

Synonymous chemical names:
(+)-β-guaiene, beta-guaiene, guaiene,beta-, guaiene,β-, trans-β-guaiene, β- guaiene, β-guaiene, β-guainene⁄4

External chemical identifiers:
CID:15560252, ZINC:ZINC000002169366, FDASRS:1D018Q907T, SureChEMBL:SCHEMBL309533

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Chemical structure information

SMILES:
CC(=C1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1

InChIKey:
GIBQERSGRNPMEH-RYUDHWBXSA-N

DeepSMILES:
CC=CCC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2=C(CCC2)C1

Scaffold Graph/Node level:
CC1CCCC2CCCC2C1

Scaffold Graph level:
CC1CCCC2CCCC2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 1.795

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Chemical structure download