Summary

IMPPAT Phytochemical identifier: IMPHY014633

Phytochemical name: 1,8-Dihydroxy-3,5,7-trimethoxy-2-methylanthraquinone

Synonymous chemical names:
1,8-dihydroxy-3,5,7-trimethoxy-2-methyl anthraquinone, 1,8-dihydroxy-3,5,7-trimethoxy-2-methylanthraquinone

External chemical identifiers:
CID:129650753, ZINC:ZINC000014647517

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Chemical structure information

SMILES:
COc1cc2C(=O)c3c(OC)cc(c(c3C(=O)c2c(c1C)O)O)OC

InChI:
InChI=1S/C18H16O7/c1-7-9(23-2)5-8-12(15(7)19)18(22)14-13(16(8)20)10(24-3)6-11(25-4)17(14)21/h5-6,19,21H,1-4H3

InChIKey:
WWDUPUJXVZJSDJ-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)ccOC))cccc6C=O)c%10cc%14C))O)))))O))OC

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: 1.423

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Chemical structure download