Summary

IMPPAT Phytochemical identifier: IMPHY017135

Phytochemical name: Isocalamenene

Synonymous chemical names:
isocalamenene

External chemical identifiers:
CID:15559873

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Chemical structure information

SMILES:
CC(C1CCC(c2c1ccc(c2)C)C)C

InChI:
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)15-9-11(3)5-7-14(13)15/h5,7,9-10,12-13H,6,8H2,1-4H3

InChIKey:
KGABPASYGKWRFR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCcc6cccc6)C))))))C)))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.034

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Chemical structure download