Summary

IMPPAT Phytochemical identifier: IMPHY009892

Phytochemical name: 1,4,9-Cadinatriene

Synonymous chemical names:
cadala-1,4,9-triene

External chemical identifiers:
CID:14083575

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Chemical structure information

SMILES:
CC1=CC2C(=CC1)C(=CCC2C(C)C)C

InChI:
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3

InChIKey:
KGEVYKNFJQYULL-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CC6))C=CCC6CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC=CC2=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: 2.423

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Chemical structure download