MGI

methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

Created: 2007-09-30
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count39
Aromatic Bond Count12
2D diagram of MGI
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Chemical Component Summary

Namemethyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
Synonymsmethyl-gerfelin
Systematic Name (OpenEye OEToolkits)methyl 4-(2,3-dihydroxy-5-methyl-phenoxy)-2-hydroxy-6-methyl-benzoate
FormulaC16 H16 O6
Molecular Weight304.295
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C
SMILESCACTVS3.341COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
Canonical SMILESCACTVS3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
InChIInChI1.03 InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
InChIKeyInChI1.03 BLXSEOJIXHWXQJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB08179 
Namemethyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
Groups experimental
Synonymsmethyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

Drug Targets

NameTarget SequencePharmacological ActionActions
Lactoylglutathione lyaseMAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYT...unknown
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
PubChem 11779786