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ScientificNameLabel
Casuarictin
PHCD compound ID : 4269
Chemical Names :
Casuarictin
Molecular Formula : C41H28O26
Molecular Weight : 936.086881
More Details :
Names & Synonyms:
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]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(c3O)O)O)O
InChi : InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33+,34-,35-,41-/m0/s1
InChi Key : InChIKey=SWRFKGRMQVLMKA-GRAQAMRXSA-N
PubChem ID : 73644
Rotatable bond count : 3 Rule of five : 3
Hydrogen bond acceptor count : 26 Ionization potential : 8.966632
Hydrogen bond donor count : 15 Electric dipole moment : 11.696
XLogP : 5.015 VDW volume : 740.156879
Molecular weight : 936.086881 HOMO-LUMO gap : 7.903000
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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