Summary

IMPPAT Phytochemical identifier: IMPHY007870

Phytochemical name: 5-Hydroxy-3-methoxyphenanthrene-1,4-dione

Synonymous chemical names:
cymbinodin a

External chemical identifiers:
CID:3086629

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c1c(O)cccc1cc2

InChI:
InChI=1S/C15H10O4/c1-19-12-7-11(17)9-6-5-8-3-2-4-10(16)13(8)14(9)15(12)18/h2-7,16H,1H3

InChIKey:
DDEQWQREGNUPCT-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))ccO)cccc6cc%10

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

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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: 1.752

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Chemical structure download