Summary

IMPPAT Phytochemical identifier: IMPHY010603

Phytochemical name: beta-Cadinene

Synonymous chemical names:
(-)-cadinene, /3-cadinene, beta-cadinene, cadina-3,9-dinene, cadina-39-diene, cadinene, beta, ß-cadinene, β- cadinene, β-cadin ene, β-cadinene

External chemical identifiers:
CID:10657, ChEMBL:CHEMBL3120653, ChEBI:27723, ZINC:ZINC000008234281, FDASRS:Z07LA0GY4J, SureChEMBL:SCHEMBL567918

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1

InChIKey:
USDOQCCMRDNVAH-KKUMJFAQSA-N

DeepSMILES:
CC=CC[C@@H][C@@H]C6)[C@@H]CC=C6C))))CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC=CCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.495

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Chemical structure download