Summary

IMPPAT Phytochemical identifier: IMPHY004444

Phytochemical name: Nordalbergin

Synonymous chemical names:
nordalbergin

External chemical identifiers:
CID:5320203, ChEMBL:CHEMBL1255818, ZINC:ZINC000000186764, SureChEMBL:SCHEMBL1706321, MolPort-000-847-865

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Chemical structure information

SMILES:
O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O

InChI:
InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H

InChIKey:
TZRNJQYCOSMOJS-UHFFFAOYSA-N

DeepSMILES:
O=cocccO)ccc6cc%10)cccccc6)))))))))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.507

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Chemical structure download