Skip Navigation Links
ScientificNameLabel
Thapsuine A
PHCD compound ID : 2718
Chemical Names :
Thapsuine A
Molecular Formula : C54H88O21
Molecular Weight : 1072.58181
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4([C@@H]([C@]3(C)CO)CC[C@@]3([C@@H]4C=C[C@@]45[C@]3(C)CC[C@]3([C@H]5CC(C)(C)CC3)CO4)C)C)[C@@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C54H88O21/c1-24-32(57)35(60)38(63)45(69-24)75-43-34(59)27(21-67-44-40(65)37(62)42(25(2)70-44)74-46-39(64)36(61)33(58)26(20-55)71-46)72-47(41(43)66)73-31-11-12-49(5)28(50(31,6)22-56)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-68-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,49-,50+,51-,52-,53+,54-/m1/s1
InChi Key : InChIKey=AGRBCEPQHVINNI-RYRMOQHLSA-N
PubChem ID : 5458837
Rotatable bond count : 11 Rule of five : 3
Hydrogen bond acceptor count : 21 Ionization potential : 9.255787
Hydrogen bond donor count : 12 Electric dipole moment : 7.478
XLogP : 2.613 VDW volume : 1000.933344
Molecular weight : 1072.58181 HOMO-LUMO gap : 9.769000
Herb list :
Refrences & Litretures:
  
315.      Journal:'FABAD J. Pharm. Sci'      Year:'2004'      Volume:'29'      Page:'93'      DOI:''      Title:'Chemical Constituents of Verbascum L. Species'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us