Summary

IMPPAT Phytochemical identifier: IMPHY009765

Phytochemical name: beta-Calacorene

Synonymous chemical names:
beta-calacorene, β- calacorene, β-calacorene, β-calacorene + unknown, β-calacorene + unknown

External chemical identifiers:
CID:529621, SureChEMBL:SCHEMBL21544549

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Chemical structure information

SMILES:
CC(C1CCC(=C)c2c1cc(C)cc2)C

InChI:
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3

InChIKey:
KFYISTOZYAKAPV-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=C)cc6ccC)cc6))))))))))C

Functional groups:
cC(=C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCc2ccccc21

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Cadinane sesquiterpenoids

NP-Likeness score: 1.345

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Chemical structure download