Summary

IMPPAT Phytochemical identifier: IMPHY001103

Phytochemical name: 5-Hydroxy-3,7-dimethoxyphenanthrene-1,4-dione

Synonymous chemical names:
denbinobin

External chemical identifiers:
CID:10423984, ChEMBL:CHEMBL400925, ZINC:ZINC000014447744, SureChEMBL:SCHEMBL1010300

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)ccc1c2C(=O)C(=CC1=O)OC

InChI:
InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3

InChIKey:
KYOONHCJRPIMJE-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)cccc6C=O)C=CC6=O)))OC

Functional groups:
COC1=CC(=O)ccC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1ccc1ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCC1CCCCC12

Scaffold Graph level:
CC1CCC(C)C2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthrols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.731

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Chemical structure download