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Granatin B
PHCD compound ID : 4435
Chemical Names :
Granatin B
Molecular Formula : C41H28O27
Molecular Weight : 952.081796
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]4[C@@H]1OC(=O)C1=CC(=O)C([C@@]5([C@@H]1c1c(C(=O)O[C@@H]24)cc(c(c1O5)O)O)O)(O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30+,32-,33+,39+,41+/m1/s1
InChi Key : InChIKey=FFNTWLBZRJZJEJ-RQJLVDQKSA-N
PubChem ID : 50903199
Rotatable bond count : 3 Rule of five : 2
Hydrogen bond acceptor count : 27 Ionization potential : 9.243481
Hydrogen bond donor count : 14 Electric dipole moment : 13.545
XLogP : 2.405 VDW volume : 750.127106
Molecular weight : 952.081796 HOMO-LUMO gap : 8.045000
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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