Summary

IMPPAT Phytochemical identifier: IMPHY014278

Phytochemical name: 1-Hydroxy-5-methoxy-2-methylanthracene-9,10-dione

Synonymous chemical names:
1-hydroxy-5-methoxy-2-methyl-9,10-anthraquinone

External chemical identifiers:
CID:13970503

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Chemical structure information

SMILES:
COc1cccc2c1C(=O)c1c(C2=O)c(O)c(cc1)C

InChI:
InChI=1S/C16H12O4/c1-8-6-7-10-13(14(8)17)16(19)9-4-3-5-11(20-2)12(9)15(10)18/h3-7,17H,1-2H3

InChIKey:
WDGXAIPTTGPDGB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=O)ccC6=O))cO)ccc6))C

Functional groups:
cC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.777

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Chemical structure download