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ScientificNameLabel
12beta-hydroxycimigenol-3-O-xyloside
PHCD compound ID : 4228
Chemical Names :
12beta-hydroxycimigenol-3-O-xyloside
Molecular Formula : C35H56O10
Molecular Weight : 636.387348
More Details :
Names & Synonyms:
Smiles: O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C
InChi : InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
InChi Key : InChIKey=JKPGINPCCVKTKQ-NCOMMUCESA-N
PubChem ID : 10054869
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.683092
Hydrogen bond donor count : 6 Electric dipole moment : 2.397
XLogP : 3.513 VDW volume : 602.966518
Molecular weight : 636.387348 HOMO-LUMO gap : 11.120000
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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