Summary

IMPPAT Phytochemical identifier: IMPHY000044

Phytochemical name: 1,8-Dihydroxy-2-methylanthracene-9,10-dione

Synonymous chemical names:
1,8-dihydroxy-2-methylanthraquinone, 1,8-dihydroxy-2-methylanthraquinone (i), isochrysophanol

External chemical identifiers:
CID:11253808, ChEMBL:CHEMBL40849, ZINC:ZINC000013334406, SureChEMBL:SCHEMBL19461991

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Chemical structure information

SMILES:
O=C1c2cccc(c2C(=O)c2c1ccc(c2O)C)O

InChI:
InChI=1S/C15H10O4/c1-7-5-6-9-12(13(7)17)15(19)11-8(14(9)18)3-2-4-10(11)16/h2-6,16-17H,1H3

InChIKey:
OGURMTXRUQGVMS-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cccc6O))C))))))))O

Functional groups:
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: 1.135

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Chemical structure download