Saikosaponin-B2
PubChem CID: 45358150
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Saikosaponin-B2, AKOS015965153, NCGC00483052-01, AC-20305, AC-34081 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bR,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C42H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRYJYFCCMSVEPQ-DPSCCEPBSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -0.834 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.197 |
| Compound Name | Saikosaponin-B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.814056600000004 |
| Inchi | InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26-,27-,28+,29+,30-,31+,32+,33-,34+,35+,36+,38+,39+,40-,41+,42-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C=CC5=C6CC(CC[C@@]6([C@@H](C[C@@]5([C@@]4(CCC3[C@]2(C)CO)C)C)O)CO)(C)C)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients