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Phyllanthusiin C
PHCD compound ID : 5577
Chemical Names :
Phyllanthusiin C
Molecular Formula : C40H30O26
Molecular Weight : 926.102531
More Details :
Names & Synonyms: [(7R,8R,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(7R,8R,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] ester , [(7R,8R,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] 3,4,5-trihydroxybenzoate , [(7R,8R,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecakis(oxidanyl)-5,10,23,31-tetrakis(oxidanylidene)-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(7R,8R,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraketo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] ester
Smiles: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1[C@](C(=O)O[C@H]24)(O)C[C@H]([C@@]1(O5)O)O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2/t17-,18-,28-,30-,31-,32-,37+,39-,40+/m1/s1
InChi Key : InChIKey=LCJOXNIMFDLZJH-WDVYHEDZSA-N
PubChem ID : 22489308
Rotatable bond count : 3 Rule of five : 2
Hydrogen bond acceptor count : 26 Ionization potential : 8.923859
Hydrogen bond donor count : 14 Electric dipole moment : 8.572
XLogP : 2.116 VDW volume : 729.313812
Molecular weight : 926.102531 HOMO-LUMO gap : 7.627000
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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