Summary

IMPPAT Phytochemical identifier: IMPHY013521

Phytochemical name: Methyl arctate B

Synonymous chemical names:
methyl arctate-b

External chemical identifiers:
CID:71587387, ZINC:ZINC000014620083, FDASRS:36WKN1THTG

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Chemical structure information

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

InChI:
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3

InChIKey:
ALURPXNWYGHPFR-UHFFFAOYSA-N

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

Functional groups:
cC#CC, cC(=O)C(=O)OC, 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: 0.864

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Chemical structure download