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actaeaepoxide 3-O-xyloside
PHCD compound ID : 4225
Chemical Names :
actaeaepoxide 3-O-xyloside
Molecular Formula : C37H56O11
Molecular Weight : 676.382263
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](C2)O[C@]2([C@@H]([C@H]1C)O)O[C@@H]2C(O)(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H56O11/c1-17-25-20(47-37(28(17)42)30(48-37)32(5,6)43)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+,33-,34+,35+,36-,37+/m0/s1
InChi Key : InChIKey=CNSJLMJKDVWQGM-IADXWLTJSA-N
PubChem ID : 15515494
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.309697
Hydrogen bond donor count : 5 Electric dipole moment : 3.222
XLogP : 3.001 VDW volume : 641.075797
Molecular weight : 676.382263 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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