Summary

IMPPAT Phytochemical identifier: IMPHY000072

Phytochemical name: alpha-Vetispirene

Synonymous chemical names:
alpha-vetispirene, α-vetispirene

External chemical identifiers:
CID:11298626, ZINC:ZINC000085892640

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Chemical structure information

SMILES:
CC(=C)C1=C[C@]2(CC1)[C@H](C)CCC=C2C

InChI:
InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15+/m1/s1

InChIKey:
KEVTZKPBXQTBSV-HIFRSBDPSA-N

DeepSMILES:
CC=C)C=C[C@]CC5))[C@H]C)CCC=C6C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(C=CCC2)CCC1

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Acorane sesquiterpenoids

NP-Likeness score: 2.164

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Chemical structure download