Summary

IMPPAT Phytochemical identifier: IMPHY000767

Phytochemical name: Arctinol B

Synonymous chemical names:
arctinol b

External chemical identifiers:
CID:46842526, ChEMBL:CHEMBL3926695, FDASRS:E263X00IUY, MolPort-035-706-305

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Chemical structure information

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

InChI:
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3

InChIKey:
RVVLUQPXASICPK-UHFFFAOYSA-N

DeepSMILES:
CC#Cccccs5)ccccs5)CCO))O

Functional groups:
CO, cC#CC, 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: 1.408

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Chemical structure download