Summary

IMPPAT Phytochemical identifier: IMPHY000652

Phytochemical name: Arctinone b

Synonymous chemical names:
arctinone b

External chemical identifiers:
CID:10014817, FDASRS:40J0WA6649

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Chemical structure information

SMILES:
CC#Cc1ccc(s1)c1ccc(s1)C(=O)C

InChI:
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3

InChIKey:
UPOWHCBUDJLAIB-UHFFFAOYSA-N

DeepSMILES:
CC#Cccccs5)ccccs5)C=O)C

Functional groups:
cC#CC, cC(C)=O, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1csc(-c2cccs2)c1

Scaffold Graph/Node level:
C1CSC(C2CCCS2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Bi- and oligothiophenes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.828

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Chemical structure download