Summary

IMPPAT Phytochemical identifier: IMPHY007262

Phytochemical name: Anthraquinone-2-carboxylic acid

Synonymous chemical names:
anthraquinone-2-carboxylic acid

External chemical identifiers:
CID:67030, ChEMBL:CHEMBL455581, ZINC:ZINC000003896824, SureChEMBL:SCHEMBL123492, MolPort-000-628-316

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Chemical structure information

SMILES:
O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O

InChI:
InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)

InChIKey:
ASDLSKCKYGVMAI-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cccc6))))))))))C=O)O

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

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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: 0.16

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Chemical structure download