Summary

IMPPAT Phytochemical identifier: IMPHY010315

Phytochemical name: 1,2,6-Trihydroxy-7,8-dimethoxy-3-methylanthracene-9,10-dione

Synonymous chemical names:
1,2,6-trihydroxy-7, 8-dimethoxy-3-methylanthraquinone, 1,2,6-trihydroxy-7,8-dimethoxy-3-methyl anthraquinone, 1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthraquinone

External chemical identifiers:
CID:11131324, ChEMBL:CHEMBL479128, ZINC:ZINC000014647419, SureChEMBL:SCHEMBL16226540

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Chemical structure information

SMILES:
COc1c2c(cc(c1OC)O)C(=O)c1c(C2=O)c(O)c(c(c1)C)O

InChI:
InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3

InChIKey:
VRTPFKPLZCEFKF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))O)))C=O)ccC6=O))cO)ccc6)C))O

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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins, Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones, Simple coumarins

NP-Likeness score: 1.583

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Chemical structure download