Summary

IMPPAT Phytochemical identifier: IMPHY014308

Phytochemical name: Anhydrobarakol

Synonymous chemical names:
anhydrobarakol

External chemical identifiers:
CID:14429408, ChEMBL:CHEMBL457050

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Chemical structure information

SMILES:
Cc1oc2cc(C)oc3c2c(c1)cc(=O)c3

InChI:
InChI=1S/C13H10O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h3-6H,1-2H3

InChIKey:
XMBHPPIZLUISDL-UHFFFAOYSA-N

DeepSMILES:
CcocccC)occ6cc%10)cc=O)c6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2ccoc3ccoc(c1)c23

Scaffold Graph/Node level:
OC1CC2CCOC3CCOC(C1)C23

Scaffold Graph level:
CC1CC2CCCC3CCCC(C1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.064

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Chemical structure download