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ScientificNameLabel
Daphnoretin methyl ether
PHCD compound ID : 3139
Chemical Names :
Daphnoretin methyl ether
Molecular Formula : C20H14O7
Molecular Weight : 366.073953
More Details :
Names & Synonyms: 6,7-dimethoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one , 6,7-dimethoxy-3-[(2-oxo-1-benzopyran-7-yl)oxy]-1-benzopyran-2-one , 6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one , 6,7-dimethoxy-3-(2-oxidanylidenechromen-7-yl)oxy-chromen-2-one , 3-(2-ketochromen-7-yl)oxy-6,7-dimethoxy-coumarin
Smiles: COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1OC
InChi : InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3
InChi Key : InChIKey=BCLNKNUUTUITEA-UHFFFAOYSA-N
PubChem ID : 5318544
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 8.860243
Hydrogen bond donor count : 0 Electric dipole moment : 6.623
XLogP : 2.211 VDW volume : 318.417316
Molecular weight : 366.073953 HOMO-LUMO gap : 7.552000
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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