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ScientificNameLabel
Pedunculagin
PHCD compound ID : 4268
Chemical Names :
Pedunculagin
Molecular Formula : C34H24O22
Molecular Weight : 784.075922
More Details :
Names & Synonyms:
Smiles: O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27+,28+,29+,34+/m0/s1
InChi Key : InChIKey=IYMHVUYNBVWXKH-FAXKOFQTSA-N
PubChem ID : 442688
Rotatable bond count : 0 Rule of five : 2
Hydrogen bond acceptor count : 22 Ionization potential : 8.696485
Hydrogen bond donor count : 13 Electric dipole moment : 4.506
XLogP : 3.231 VDW volume : 617.726373
Molecular weight : 784.075922 HOMO-LUMO gap : 7.795000
Herb list :
Refrences & Litretures:
  
614.      Journal:'Phytochemistry'      Year:'2003'      Volume:'63'      Page:'795'      DOI:'10.1016/S0031-9422(03)00333-9'      Title:'Antioxidative polyphenols from walnuts (Juglans regia L.)'
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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