Saikosaponin f
PubChem CID: 44202895
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| Compound Synonyms | Saikosaponin f, MLS002473073, CHEMBL1705923, HMS2205G15, SMR001397177 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O75164, O75496, O94782 |
| Iupac Name | (2S)-2-[6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C48H80O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXILFEBNQCRWAL-RDJVAXCRSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.326 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.622 |
| Compound Name | Saikosaponin f |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.342336200000005 |
| Inchi | InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H2,1-8H3/t22?,24-,25?,26?,27?,28+,29?,30?,31?,32?,33?,34-,35?,36?,37?,38?,39?,40?,41-,42?,45+,46-,47+,48+/m0/s1 |
| Smiles | CC1C(C(C([C@@H](O1)OC2C(OC(C(C2O)O)OC3CC[C@]4([C@H]5CC=C6[C@@H]7CC(CC[C@@]7(C(C[C@]6([C@]5(CCC4C3(C)C)C)C)O)CO)(C)C)C)COC8C([C@H](C(C(O8)CO)O)O)O)O)O)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all