Summary

IMPPAT Phytochemical identifier: IMPHY013483

Phytochemical name: beta-Ionene

Synonymous chemical names:
β-ionene

External chemical identifiers:
CID:53249763, ZINC:ZINC000071256931

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Chemical structure information

SMILES:
Cc1ccc2c(c1)CCC(C2)(C)C

InChI:
InChI=1S/C13H18/c1-10-4-5-12-9-13(2,3)7-6-11(12)8-10/h4-5,8H,6-7,9H2,1-3H3

InChIKey:
VTRHHONBTFDYOU-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)CCCC6)C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 0.382

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Chemical structure download