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Punigluconin 2,3-di-O-galloyl-4,6-(S)-hexahydroxydiphenoylgluconic acid
PHCD compound ID : 4442
Chemical Names :
Punigluconin 2,3-di-O-galloyl-4,6-(S)-hexahydroxydiphenoylgluconic acid
Molecular Formula : C34H26O23
Molecular Weight : 802.086487
More Details :
Names & Synonyms:
Smiles: O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@@H]1[C@@H]([C@@H](C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c2O)O)O)O
InChi : InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28-,29-/m0/s1
InChi Key : InChIKey=KZEYIYXACMUTRM-YMNBNBDKSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 23 Ionization potential : 9.015029
Hydrogen bond donor count : 14 Electric dipole moment : 2.877
XLogP : 3.151 VDW volume : 648.593059
Molecular weight : 802.086487 HOMO-LUMO gap : 7.905000
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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