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cimicifugoside
PHCD compound ID : 4224
Chemical Names :
cimicifugoside
Molecular Formula : C37H54O11
Molecular Weight : 674.366613
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
InChi Key : InChIKey=XUJMHSCMPCZWOV-DMMGXQSLSA-N
PubChem ID : 441913
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.192356
Hydrogen bond donor count : 4 Electric dipole moment : 2.375
XLogP : 3.593 VDW volume : 628.719338
Molecular weight : 674.366613 HOMO-LUMO gap : 10.118000
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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