Summary

IMPPAT Phytochemical identifier: IMPHY006570

Phytochemical name: Arctinone A

Synonymous chemical names:
arctinone a

External chemical identifiers:
CID:71587386, FDASRS:A50WLS49HI

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Chemical structure information

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

InChI:
InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3

InChIKey:
SZHJGTIWJLCSCZ-UHFFFAOYSA-N

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

Functional groups:
CO, 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: 1.104

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Chemical structure download