Summary

IMPPAT Phytochemical identifier: IMPHY004840

Phytochemical name: Dalbergin

Synonymous chemical names:
dalbergin

External chemical identifiers:
CID:442768, ChEMBL:CHEMBL1829658, ChEBI:4308, ZINC:ZINC000000899783, SureChEMBL:SCHEMBL620349, MolPort-004-959-802

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Chemical structure information

SMILES:
COc1cc2oc(=O)cc(c2cc1O)c1ccccc1

InChI:
InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3

InChIKey:
AZELSOYQOIUPBZ-UHFFFAOYSA-N

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

Functional groups:
c=O, cO, cOC, 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: 0.538

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Chemical structure download