Summary

IMPPAT Phytochemical identifier: IMPHY014304

Phytochemical name: 1,3,8-Trihydroxy-6-methoxy-2-methylanthraquinone

Synonymous chemical names:
1,3,8 trihydroxy-6-methoxy-2-methylanthraquinone, 1,3,8-trihydroxy-6-methoxy-2-methylanthraquinone

External chemical identifiers:
CID:14375938, ZINC:ZINC000014760919

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C

InChI:
InChI=1S/C16H12O6/c1-6-10(17)5-9-13(14(6)19)16(21)12-8(15(9)20)3-7(22-2)4-11(12)18/h3-5,17-19H,1-2H3

InChIKey:
MTBJNAQFBNXUII-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)C=O)ccC6=O))cO)ccc6)O))C

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

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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: 1.576

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Chemical structure download