Summary

IMPPAT Phytochemical identifier: IMPHY002822

Phytochemical name: 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid

Synonymous chemical names:
3,8-dihydroxy-1-methylanthraquinone-2-carboxylic-acid

External chemical identifiers:
CID:14379528, ChEMBL:CHEMBL235387, ChEBI:174833, ZINC:ZINC000013334444, SureChEMBL:SCHEMBL5142787

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Chemical structure information

SMILES:
O=C1c2cccc(c2C(=O)c2c1cc(O)c(c2C)C(=O)O)O

InChI:
InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)

InChIKey:
MHABMANUFPZXEB-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10ccO)cc6C))C=O)O)))))))))O

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

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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: 1.257

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Chemical structure download