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ScientificNameLabel
25-O-methoxylcimigenol-3-O-arabinoside
PHCD compound ID : 4227
Chemical Names :
25-O-methoxylcimigenol-3-O-arabinoside
Molecular Formula : C36H58O9
Molecular Weight : 634.408083
More Details :
Names & Synonyms:
Smiles: COC([C@H]1O[C@@]23O[C@@H]1C[C@H]([C@@H]2[C@@]1([C@]([C@H]3O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C)(C)C
InChi : InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1
InChi Key : InChIKey=LAOCOVISLMUJNC-NORDHZMASA-N
PubChem ID : 70697881
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.558181
Hydrogen bond donor count : 4 Electric dipole moment : 5.840
XLogP : 5.906 VDW volume : 611.472276
Molecular weight : 634.408083 HOMO-LUMO gap : 11.007000
Herb list :
Refrences & Litretures:
  
610.      Journal:'J. Agric. Food Chem'      Year:'2005'      Volume:'53'      Page:'1379'      DOI:'10.1021/jf048300d'      Title:'LC/TIS-MS Fingerprint Profiling of Cimicifuga Species and Analysis of 23-Epi-26-deoxyactein in Cimicifuga racemosa Commercial Products'
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