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ScientificNameLabel
Castalgin
PHCD compound ID : 5576
Chemical Names :
Vescalagin , castalagin , Castalgin
Molecular Formula : C41H26O26
Molecular Weight : 934.071231
More Details :
Names & Synonyms: 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone , 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone , 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecakis(oxidanyl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Smiles: O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@@H]2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34+,35+,36+/m0/s1
InChi Key : InChIKey=UDYKDZHZAKSYCO-BCFQLFSKSA-N
PubChem ID : 168165
Rotatable bond count : 0 Rule of five : 2
Hydrogen bond acceptor count : 26 Ionization potential : 9.141402
Hydrogen bond donor count : 16 Electric dipole moment : 6.414
XLogP : 4.032 VDW volume : 727.80042
Molecular weight : 934.071231 HOMO-LUMO gap : 7.923000
Herb list :
Refrences & Litretures:
  
943.      Journal:'BMC Complementary and Alternative Medicine'      Year:'2017'      Volume:'17'      Page:'52'      DOI:'10.1186/s12906-017-1561-2'      Title:'Profile of bioactive compounds in Nymphaea alba L. leaves growing in Egypt: hepatoprotective, antioxidant and anti-inflammatory activity'
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