Summary

IMPPAT Phytochemical identifier: IMPHY008946

Phytochemical name: delta-Guaiene

Synonymous chemical names:
6-guaiene, alpha-bulnesene, bulnesene, alpha, guaia-1(10),11-diene, α- bulnesene, α-bulnesene, α-bulnesene (=δ-guaiene), α-bulnesene (δguaiene), δ-guaiene, 𝛿-guaiene

External chemical identifiers:
CID:94275, ChEBI:63447, ZINC:ZINC000057986694, SureChEMBL:SCHEMBL6014078

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CCC(=C2[C@@H](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/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1

InChIKey:
YHAJBLWYOIUHHM-GUTXKFCHSA-N

DeepSMILES:
CC=C)[C@@H]CCC=C[C@@H]C7)[C@@H]C)CC5)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC2CCCC1

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: 2.698

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Chemical structure download