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ScientificNameLabel
Methyl 3-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)-propanoate
PHCD compound ID : 3148
Chemical Names :
Methyl 3-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)-propanoate
Molecular Formula : C12H16O6
Molecular Weight : 256.094688
More Details :
Names & Synonyms:
Smiles: COC(=O)C[C@H](c1cc(OC)c(c(c1)OC)O)O
InChi : InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)12(9)15)8(13)6-11(14)18-3/h4-5,8,13,15H,6H2,1-3H3/t8-/m1/s1
InChi Key : InChIKey=NWYPSJATNKDRKG-MRVPVSSYSA-N
PubChem ID :
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 8.724310
Hydrogen bond donor count : 2 Electric dipole moment : 4.501
XLogP : 0.323 VDW volume : 235.047341
Molecular weight : 256.094688 HOMO-LUMO gap : 8.560000
Herb list :
Refrences & Litretures:
  
429.      Journal:'Planta Med'      Year:'2009'      Volume:'75'      Page:'195'      DOI:'10.1055/s-0028-1088397'      Title:'In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens'
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