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ScientificNameLabel
Phenethyl rutinoside
PHCD compound ID : 4463
Chemical Names :
Phenethyl rutinoside
Molecular Formula : C20H30O10
Molecular Weight : 430.183897
More Details :
Names & Synonyms: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol , (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)-2-oxanyl]methoxy]oxane-3,4,5-triol , (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol , (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol , (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenethoxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
Smiles: O[C@H]1[C@H](OCCc2ccccc2)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChi : InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1
InChi Key : InChIKey=OKUGUNDXBGUFPA-OCGSKHJZSA-N
PubChem ID : 11166301
Rotatable bond count : 7 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.657233
Hydrogen bond donor count : 6 Electric dipole moment : 4.623
XLogP : -0.769 VDW volume : 386.499666
Molecular weight : 430.183897 HOMO-LUMO gap : 9.754000
Herb list :
Refrences & Litretures:
  
658.      Journal:'Journal of Ethnopharmacology'      Year:'2007'      Volume:'109'      Page:'177'      DOI:'10.1016/j.jep.2006.09.006'      Title:'Punica granatum (pomegranate) and its potential for prevention and treatment of in?ammation and cancer'
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