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Coniferyl 9-O-[beta-D-apiofuranosyl(1->6)]-O-beta-D-glucopyranoside
PHCD compound ID : 4461
Chemical Names :
Coniferyl 9-O-[beta-D-apiofuranosyl(1->6)]-O-beta-D-glucopyranoside
Molecular Formula : C21H30O12
Molecular Weight : 474.173726
More Details :
Names & Synonyms: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxy-phenyl)allyloxy]tetrahydropyran-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoxy]oxane-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxy-phenyl)allyloxy]tetrahydropyran-3,4,5-triol
Smiles: OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
InChi Key : InChIKey=KMVCKNBQSQYJHC-XPGHUKDDSA-N
PubChem ID : 11408873
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 8.539873
Hydrogen bond donor count : 7 Electric dipole moment : 3.252
XLogP : -1.761 VDW volume : 418.739645
Molecular weight : 474.173726 HOMO-LUMO gap : 8.399000
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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