2''-O-Acetylsaikosaponin a
PubChem CID: 21637634
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2''-O-Acetylsaikosaponin a, Saikosaponin S5, CHEMBL3613721, AKOS040761010, FS-8207, CS-0214176 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C44H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRKDRDBFLMDBPW-GXPBSCBUSA-N |
| Fcsp3 | 0.9318181818181818 |
| Logs | -4.715 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.769 |
| Compound Name | 2''-O-Acetylsaikosaponin a |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 823.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.361486000000003 |
| Inchi | InChI=1S/C44H70O14/c1-22-30(49)34(58-37-35(55-23(2)47)32(51)31(50)24(19-45)56-37)33(52)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients