Summary

IMPPAT Phytochemical identifier: IMPHY009449

Phytochemical name: Emodin 6,8-dimethyl ether

Synonymous chemical names:
emodin-6,8-dimethyl ether

External chemical identifiers:
CID:361515, ChEMBL:CHEMBL451766, ZINC:ZINC000005812875, FDASRS:1DI503336G, SureChEMBL:SCHEMBL16227337

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Chemical structure information

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

InChI:
InChI=1S/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3

InChIKey:
QJKZQZYKOMVBQO-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)C=O)ccC6=O))cO)ccc6)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: 1.029

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Chemical structure download