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ScientificNameLabel
Punicafolin
PHCD compound ID : 4436
Chemical Names :
Punicafolin
Molecular Formula : C41H30O26
Molecular Weight : 938.102531
More Details :
Names & Synonyms:
Smiles: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33+,34+,35+,41-/m0/s1
InChi Key : InChIKey=DPBVYZVSXAZMAY-XFUPHTJISA-N
PubChem ID : 5320800
Rotatable bond count : 9 Rule of five : 3
Hydrogen bond acceptor count : 26 Ionization potential : 8.838882
Hydrogen bond donor count : 15 Electric dipole moment : 10.302
XLogP : 5.261 VDW volume : 752.513338
Molecular weight : 938.102531 HOMO-LUMO gap : 7.758000
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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