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ScientificNameLabel
Penstemide
PHCD compound ID : 3195
Chemical Names :
Penstemide
Molecular Formula : C22H34O10
Molecular Weight : 458.215197
More Details :
Names & Synonyms: [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate , 3-methylbutanoic acid [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] ester , [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate , [(1S,4aS,7aS)-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7a-methyl-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate , 3-methylbutyric acid [(1S,4aS,7aS)-7a-methyl-7-methylol-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] ester
Smiles: OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@]3([C@H]2CC=C3CO)C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C22H34O10/c1-11(2)6-16(25)32-21-22(3)13(7-23)4-5-14(22)12(10-30-21)9-29-20-19(28)18(27)17(26)15(8-24)31-20/h4,10-11,14-15,17-21,23-24,26-28H,5-9H2,1-3H3/t14-,15+,17+,18-,19+,20+,21-,22+/m0/s1
InChi Key : InChIKey=KDLVLOOLZKBQEV-WVJNYEJGSA-N
PubChem ID : 44576036
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 10 Ionization potential : 9.153265
Hydrogen bond donor count : 5 Electric dipole moment : 2.160
XLogP : -0.33 VDW volume : 431.991635
Molecular weight : 458.215197 HOMO-LUMO gap : 9.618000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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