Summary

IMPPAT Phytochemical identifier: IMPHY009930

Phytochemical name: 1,4-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione

Synonymous chemical names:
1,4-dihydroxy-2-hydroxymethyl anthraquinone, 1,4-dihydroxy-2-hydroxymethylanthraquinone

External chemical identifiers:
CID:623044, ChEMBL:CHEMBL34584, ZINC:ZINC000013327810

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H10O5/c16-6-7-5-10(17)11-12(13(7)18)15(20)9-4-2-1-3-8(9)14(11)19/h1-5,16-18H,6H2

InChIKey:
KNWUNQIVFSTASV-UHFFFAOYSA-N

DeepSMILES:
OCcccO)ccc6O))C=O)ccC6=O))cccc6

Functional groups:
CO, 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: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.225

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Chemical structure download