Summary

IMPPAT Phytochemical identifier: IMPHY000070

Phytochemical name: Cadalene

Synonymous chemical names:
cadalene, cadalin

External chemical identifiers:
CID:10225, ChEBI:89476, ZINC:ZINC000002040470, FDASRS:49X2436USB, SureChEMBL:SCHEMBL1299805

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Chemical structure information

SMILES:
Cc1ccc2c(c1)c(ccc2C)C(C)C

InChI:
InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3

InChIKey:
VMOJIHDTVZTGDO-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)cccc6C))))CC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

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: 0.058

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Chemical structure download