Summary

IMPPAT Phytochemical identifier: IMPHY016903

Phytochemical name: 1,3-Dimethoxy-2-carboxy-anthraquinone

Synonymous chemical names:
1,3- dimethoxy-2-carboxyanthraquinone

External chemical identifiers:
CID:129670266, ZINC:ZINC000013481220

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Chemical structure information

SMILES:
COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(=O)O)OC

InChI:
InChI=1S/C17H12O6/c1-22-11-7-10-12(16(23-2)13(11)17(20)21)15(19)9-6-4-3-5-8(9)14(10)18/h3-7H,1-2H3,(H,20,21)

InChIKey:
AMASNOYUTARFHX-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)cccccc6C=O)c%10cc%14C=O)O)))OC

Functional groups:
cC(=O)O, cC(c)=O, 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: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.895

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Chemical structure download