Summary

IMPPAT Phytochemical identifier: IMPHY002101

Phytochemical name: 2-Methyl-3,5,6-trihydroxyanthraquinone

Synonymous chemical names:
2-methyl-3,5,6-trihydroxyanthraquinone

External chemical identifiers:
CID:12303212, ZINC:ZINC000014814097

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Chemical structure information

SMILES:
O=C1c2cc(C)c(cc2C(=O)c2c1ccc(c2O)O)O

InChI:
InChI=1S/C15H10O5/c1-6-4-8-9(5-11(6)17)14(19)12-7(13(8)18)2-3-10(16)15(12)20/h2-5,16-17,20H,1H3

InChIKey:
TWWUOFUFKOJUOO-UHFFFAOYSA-N

DeepSMILES:
O=CcccC)ccc6C=O)cc%10cccc6O))O)))))))))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: 1.297

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Chemical structure download