Summary

IMPPAT Phytochemical identifier: IMPHY011455

Phytochemical name: Cadina-1,4-diene

Synonymous chemical names:
(cadin-1,4-diene), cadina- 1 ,4-diene, cadina-1,4-diene, cadina-1,4-diene*, cadina-1-4-diene, cadinα- 1.4-diene, cadinα-1,4-diene*, cis-cadine-1,4-diene

External chemical identifiers:
CID:6427091

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Chemical structure information

SMILES:
CC1=CC2C(=CC1)[C@@H](C)CCC2C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1

InChIKey:
JUQGWBAOQUBVFP-OPFPJEHXSA-N

DeepSMILES:
CC=CCC=CC6))[C@@H]C)CCC6CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2=CC1

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: 2.737

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Chemical structure download