EMO

3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE

Created: 2000-05-24
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count0
Bond Count32
Aromatic Bond Count12
2D diagram of EMO
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Chemical Component Summary

Name3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
SynonymsEMODIN
Systematic Name (OpenEye OEToolkits)1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione
FormulaC15 H10 O5
Molecular Weight270.237
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C
SMILESCACTVS3.341Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
SMILESOpenEye OEToolkits1.5.0Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
Canonical SMILESCACTVS3.341 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
InChIInChI1.03 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKeyInChI1.03 RHMXXJGYXNZAPX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07715 
NameEmodin
Groups investigational
DescriptionEmodin has been investigated for the treatment of Polycystic Kidney.
Synonyms
  • Schuttgelb
  • Emodin
  • 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone
  • 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione
Categories
  • Anthracenes
  • Anthraquinones
  • Biological Products
  • Enzyme Inhibitors
  • Gastrointestinal Agents
CAS number518-82-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Casein kinase II subunit alphaMSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKY...unknown
Putative ketoacyl reductaseMATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKEL...unknown
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZMEQSHQNLQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITF...unknown
Aryl hydrocarbon receptorMNSSSANITYASRKRRKPVQKTVKPIPAEGIKSNPSKRHRDRLNTELDRL...unknownagonist
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL289277
PubChem 3220
ChEMBL CHEMBL289277
ChEBI CHEBI:42223
CCDC/CSD TEVVOG, KIPGIC, DIPFAM, YUKPUS, KIPHOJ, KIPHEZ, RAYXOH, RAYXIB, RAYYAU, KIPGOI, ETANIY, DIPFEQ, RAYXUN, KIPHAV, RAYXEX, KIPGUO, ETANIY01, TEVVOG01
COD 2211814