Summary

IMPPAT Phytochemical identifier: IMPHY017502

Phytochemical name: Cascarilladiene

Synonymous chemical names:
cascarilladiene

External chemical identifiers:
CID:570507, SureChEMBL:SCHEMBL108437

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Chemical structure information

SMILES:
CC1=CCC2(C(=C1)C(CC2C)C(C)C)C

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

InChIKey:
IVBZYUKCNLJUDA-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=C6)CCC5C)))CC)C))))C

Functional groups:
CC1=CCCC(C)=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCC2=C1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.209

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Chemical structure download