Summary

IMPPAT Phytochemical identifier: IMPHY003202

Phytochemical name: Barakol

Synonymous chemical names:
barakol

External chemical identifiers:
CID:3080731, ChEMBL:CHEMBL2164954

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Chemical structure information

SMILES:
Oc1cc2OC(=CC3(c2c(c1)C=C(O3)C)O)C

InChI:
InChI=1S/C13H12O4/c1-7-3-9-4-10(14)5-11-12(9)13(15,17-7)6-8(2)16-11/h3-6,14-15H,1-2H3

InChIKey:
LVPNMZHEDIKUFK-UHFFFAOYSA-N

DeepSMILES:
OcccOC=CCc6cc%10)C=CO6)C)))))O)))C

Functional groups:
CC1=CC2(O)OC(C)=Ccc2cO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OC=Cc3cccc(c32)O1

Scaffold Graph/Node level:
C1CC2CCOC3CCOC(C1)C23

Scaffold Graph level:
C1CC2CCCC3CCCC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azaphilones

NP-Likeness score: 2.533

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Chemical structure download