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ScientificNameLabel
23-O-acetylshengmaol-3-O-arabinoside
PHCD compound ID : 4236
Chemical Names :
23-O-acetylshengmaol-3-O-arabinoside
Molecular Formula : C37H58O10
Molecular Weight : 662.402998
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]([C@@H]1OC1(C)C)C[C@H]([C@H]1C(=O)[C@@H]([C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)O)C
InChi : InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
InChi Key : InChIKey=IHEJMZHKJYHVFF-NETQQFODSA-N
PubChem ID : 10865257
Rotatable bond count : 8 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.708799
Hydrogen bond donor count : 4 Electric dipole moment : 3.557
XLogP : 5.969 VDW volume : 644.642029
Molecular weight : 662.402998 HOMO-LUMO gap : 10.273000
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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