Sapinmusaponin H
PubChem CID: 11527893
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| Compound Synonyms | SAPINMUSAPONIN H, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((3S,5R,9R,10R,13S,14S,17S)-17-((2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, CHEMBL508891, 886986-17-0 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C43H70O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QABIGJHPRPUDJG-JGVJPURZSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -4.961 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.406 |
| Compound Name | Sapinmusaponin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.487 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 779.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.304530200000004 |
| Inchi | InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)52-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)54-39-36(34(48)32(46)28(20-44)53-39)55-38-35(49)33(47)31(45)22(3)51-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,41+,42-,43+/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]3CC[C@@]4([C@H]5CC[C@]6([C@@H](CC[C@@]6(C5=CC[C@H]4C3(C)C)C)[C@@H]7C[C@H](O[C@H]7OC)C=C(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 Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Parochetus Communis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all