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Granatin A
PHCD compound ID : 4434
Chemical Names :
Granatin A
Molecular Formula : C34H24O22
Molecular Weight : 784.075922
More Details :
Names & Synonyms:
Smiles: O[C@@H]1[C@@H]2OC(=O)c3cc(O)c(c4c3[C@H]3C(=CC(=O)[C@](C3(O)O)(O4)O)C(=O)O[C@@H]1[C@@H]1O[C@H]2COC(=O)c2c(c3c(C1=O)cc(O)c(c3O)O)c(O)c(c(c2)O)O)O
InChi : InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2/t13-,18+,25+,26+,28+,29-,34+/m0/s1
InChi Key : InChIKey=BEAQEKRAXFQCBO-RVCUFVFQSA-N
PubChem ID :
Rotatable bond count : 0 Rule of five : 2
Hydrogen bond acceptor count : 22 Ionization potential : 8.921732
Hydrogen bond donor count : 12 Electric dipole moment : 7.598
XLogP : -0.266 VDW volume : 618.906373
Molecular weight : 784.075922 HOMO-LUMO gap : 7.339000
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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