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Rugosin C
PHCD compound ID : 4274
Chemical Names :
Rugosin C
Molecular Formula : C47H32O30
Molecular Weight : 1076.09784
More Details :
Names & Synonyms:
Smiles: O=C1OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(c(c3)O)O)[C@H]3[C@@H]([C@@H]2OC(=O)c2c(c4c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1c1c(O3)cc(O)c(c1O)O)O)O
InChi : InChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39+,40+,41+,47-/m0/s1
InChi Key : InChIKey=YUGQNXZWZNNEHF-QPSRBUKDSA-N
PubChem ID : 101590860
Rotatable bond count : 6 Rule of five : 3
Hydrogen bond acceptor count : 30 Ionization potential : 8.679370
Hydrogen bond donor count : 18 Electric dipole moment : 12.344
XLogP : 6.126 VDW volume : 847.927859
Molecular weight : 1076.09784 HOMO-LUMO gap : 6.978000
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.)'
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