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ScientificNameLabel
Punicalagin
PHCD compound ID : 4395
Chemical Names :
Punicalagin
Molecular Formula : C48H28O30
Molecular Weight : 1084.066539
More Details :
Names & Synonyms:
Smiles: O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(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(c6O)O)c(c(=O)o4)c53)O)O)O)O
InChi : InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40-,41-,48+/m0/s1
InChi Key : InChIKey=ZJVUMAFASBFUBG-KETRYHBSSA-N
PubChem ID : 44584733
Rotatable bond count : 0 Rule of five : 2
Hydrogen bond acceptor count : 30 Ionization potential : 9.144575
Hydrogen bond donor count : 17 Electric dipole moment : 8.312
XLogP : 4.351 VDW volume : 837.874467
Molecular weight : 1084.066539 HOMO-LUMO gap : 7.273000
Herb list :
Refrences & Litretures:
  
655.      Journal:'BioMed Research International'      Year:'2014'      Volume:''      Page:'686921'      DOI:'10.1155/2014/686921'      Title:'Pomegranate Fruit as a Rich Source of Biologically Active Compounds'
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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