Skip Navigation Links
ScientificNameLabel
tussilagone
PHCD compound ID : 1704
Chemical Names :
tussilagone
Molecular Formula : C23H34O5
Molecular Weight : 390.240624
More Details :
Names & Synonyms: [(1R,3aR,5R,7S,7aS)-1-(1-acetoxyethyl)-7-isopropyl-4-methylene-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate , (E)-3-methyl-2-pentenoic acid [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] ester , [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate , [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxidanylidene-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate , (E)-3-methylpent-2-enoic acid [(1R,3aR,5R,7S,7aS)-1-(1-acetoxyethyl)-7-isopropyl-2-keto-4-methylene-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] ester
Smiles: CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@H]2[C@@H](OC(=O)C)C)/C
InChi : InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22+,23-/m0/s1
InChi Key : InChIKey=CFUPNMDNSQIWBB-VJDPZSPSSA-N
PubChem ID : 6438981
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.988704
Hydrogen bond donor count : 0 Electric dipole moment : 2.673
XLogP : 3.961 VDW volume : 412.420028
Molecular weight : 390.240624 HOMO-LUMO gap : 10.418000
Herb list :
Refrences & Litretures:
  
193.      Journal:'Journal of Chinese Pharmaceutical Sciences'      Year:'2007'      Volume:'16'      Page:'288'      DOI:'1003–1057(2007)4–288–06'      Title:'Chemical constituents of the flower buds of Tussilago farfara'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us