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ScientificNameLabel
Polypodosaponin
PHCD compound ID : 5659
Chemical Names :
Polypodosaponin
Molecular Formula : C39H62O13
Molecular Weight : 738.419042
More Details :
Names & Synonyms: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-17-[1-(6-hydroxy-5-methyl-tetrahydropyran-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one , 3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-17-[1-(6-hydroxy-5-methyl-2-oxanyl)ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one , 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one , 3-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-17-[1-(5-methyl-6-oxidanyl-oxan-2-yl)ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one , 3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-17-[1-(6-hydroxy-5-methyl-tetrahydropyran-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Smiles: OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C=C2[C@@H]3CC[C@@]3([C@@H]2CC[C@@H]3[C@H]([C@H]2CC[C@H]([C@@H](O2)O)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18-,19+,20+,22-,23-,24+,25-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-/m1/s1
InChi Key : InChIKey=MLAYKJNHCRIBKC-SRPQEWMVSA-N
PubChem ID : 131751548
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 9.748232
Hydrogen bond donor count : 7 Electric dipole moment : 5.481
XLogP : 3.303 VDW volume : 705.604678
Molecular weight : 738.419042 HOMO-LUMO gap : 9.809000
Herb list :
Refrences & Litretures:
  
954.      Journal:'Steroids'      Year:'2011'      Volume:'76'      Page:'1419'      DOI:'10.1016/j.steroids.2011.07.007'      Title:'Ecdysteroids from Polypodium vulgare L'
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