Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005386

Phytochemical name: epsilon-Cadinene

Synonymous chemical names:
ε-cadiene, epsilon-cadinene

External chemical identifiers:
CID:CID_12302130, ZINC:ZINC000085489243

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@@H](C1)[C@@H](CCC2=C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13-,14-,15-/m0/s1

InChIKey:
NOLWRMQDWRAODO-KKUMJFAQSA-N

DeepSMILES:
C=CCC[C@@H][C@@H]C6)[C@@H]CCC6=C))))CC)C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)CCCC2C1

Scaffold Graph/Node level:
CC1CCC2C(C)CCCC2C1

Scaffold Graph level:
CC1CCC2C(C)CCCC2C1

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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: 2.875

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Chemical structure download