(24S)-pseudo-ginsenoside F11
PubChem CID: 21637586
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| Compound Synonyms | CHEMBL509047, (24S)-pseudo-ginsenoside F11 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Uniprot Id | O89049, O75496 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C42H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBGYSAVRIDZNKA-WBQAOMMUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.346 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.509 |
| Compound Name | (24S)-pseudo-ginsenoside F11 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5224488000000065 |
| Inchi | InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all