Sapinmusaponin D
PubChem CID: 11343371
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| Compound Synonyms | Sapinmusaponin D, Sapinmusaponin E, CHEMBL489247 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,3-dihydroxy-6-methoxy-6-methylhept-4-en-2-yl]-7-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C43H74O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAVHZKFQSMDUHO-IALQZGMCSA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -3.456 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.63 |
| Compound Name | Sapinmusaponin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 815.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.676016200000005 |
| Inchi | InChI=1S/C43H74O14/c1-21-30(47)32(49)34(51)36(54-21)57-35-33(50)31(48)24(20-44)55-37(35)56-29-15-17-40(6)25-12-11-22-23(43(9,52)27(45)14-16-38(2,3)53-10)13-18-41(22,7)42(25,8)28(46)19-26(40)39(29,4)5/h14,16,21-37,44-52H,11-13,15,17-20H2,1-10H3/b16-14+/t21-,22+,23-,24+,25+,26-,27?,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,40+,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@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@@](C)(C(/C=C/C(C)(C)OC)O)O)C)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients