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ScientificNameLabel
Lagerstannin A (Bis-HHDP-gluconic acid)
PHCD compound ID : 5569
Chemical Names :
Lagerstannin A (Bis-HHDP-gluconic acid)
Molecular Formula : C34H24O23
Molecular Weight : 800.070837
More Details :
Names & Synonyms: (10R,11S)-11-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid , (10R,11S)-11-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid , (10R,11S)-11-[(10R,11R)-3,4,5,11,17,18,19-heptakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexakis(oxidanyl)-8,13-bis(oxidanylidene)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid , (10R,11S)-11-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-diketo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Smiles: O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]1C(=O)O)cc(c(c3O)O)O)O)O)cc(O)c(c2O)O)O)O
InChi : InChI=1S/C34H24O23/c35-10-1-6-15(23(44)19(10)40)16-7(2-11(36)20(41)24(16)45)32(51)55-27(14(39)5-54-31(6)50)28-29(30(48)49)57-34(53)9-4-13(38)22(43)26(47)18(9)17-8(33(52)56-28)3-12(37)21(42)25(17)46/h1-4,14,27-29,35-47H,5H2,(H,48,49)/t14-,27-,28+,29-/m1/s1
InChi Key : InChIKey=LDGMYQWQIFFFDO-GPIFEQIVSA-N
PubChem ID : 10417885
Rotatable bond count : 2 Rule of five : 2
Hydrogen bond acceptor count : 23 Ionization potential : 9.268311
Hydrogen bond donor count : 14 Electric dipole moment : 4.580
XLogP : 2.905 VDW volume : 636.2366
Molecular weight : 800.070837 HOMO-LUMO gap : 8.247000
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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