Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000604

Phytochemical name: alpha-Guaiene

Synonymous chemical names:
Guaiene,alpha-, α- guaiene, guaiene, alpha, aguaiene, alpha-guaiene, a-guaiene, alpha-Guaiene, α-guaiene

External chemical identifiers:
CID:CID_5317844, ChEBI:CHEBI:63443, ZINC:ZINC000070454368, SureChEMBL:SCHEMBL19690347

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C

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

InChIKey:
ADIDQIZBYUABQK-RWMBFGLXSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(CC1)CCC2

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: 2.152

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Chemical structure download