Summary

IMPPAT Phytochemical identifier: IMPHY014492

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

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

External chemical identifiers:
CID:86108904, ZINC:ZINC000014647519

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Chemical structure information

SMILES:
COc1c(OC)cc(c2c1C(=O)c1c(C2=O)cc(c(c1O)C)O)OC

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

InChIKey:
NDOBLXUMYKEAGT-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6C=O)ccC6=O))cccc6O))C))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: 1.581

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Chemical structure download