Summary

IMPPAT Phytochemical identifier: IMPHY011660

Phytochemical name: (+)-alpha-Cadinene

Synonymous chemical names:
(α-cadinene), a cadinene, a-cadinene *, alpha cadinene, alpha-cadinene, ã-cadinene, α- cadinene, α-cadinene, α-cadinene‘, α-cadinine

External chemical identifiers:
CID:12306048, ChEBI:80749, FDASRS:X650G04I0A, SureChEMBL:SCHEMBL566939

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1

InChIKey:
QMAYBMKBYCGXDH-KKUMJFAQSA-N

DeepSMILES:
CC=C[C@@H][C@@H]CC6))C=CC[C@H]6CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC=CC2CC1

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: 2.981

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Chemical structure download