Summary

IMPPAT Phytochemical identifier: IMPHY008365

Phytochemical name: Milldurone

Synonymous chemical names:
milldurone

External chemical identifiers:
CID:6728947, ChEMBL:CHEMBL234717, ZINC:ZINC000014645941, SureChEMBL:SCHEMBL4283565

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)occ(c2=O)c1cc2OCOc2cc1OC

InChI:
InChI=1S/C19H16O7/c1-21-13-6-18-17(25-9-26-18)4-10(13)12-8-24-14-7-16(23-3)15(22-2)5-11(14)19(12)20/h4-8H,9H2,1-3H3

InChIKey:
INHRJYBOMHQVBR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))occc6=O))cccOCOc5cc9OC

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.705

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Chemical structure download