Summary

IMPPAT Phytochemical identifier: IMPHY013356

Phytochemical name: 1,4-Dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone

Synonymous chemical names:
1,4-dihydroxy-6,7,8-trimethoxy-2-methylantharquinone, 1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone

External chemical identifiers:
CID:25202715, ZINC:ZINC000014647401

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Chemical structure information

SMILES:
COc1cc2c(c(c1OC)OC)C(=O)c1c(C2=O)c(O)cc(c1O)C

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

InChIKey:
SLVDBDKSOJEDSU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC)))C=O)ccC6=O))cO)ccc6O))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: 1.372

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Chemical structure download