Astragaloside-II
PubChem CID: 71306915
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| Compound Synonyms | Astragaloside-II, AKOS025311533 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1R,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C41H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVBLYMQWWGLBRE-KBPGRPEXSA-N |
| Fcsp3 | 0.975609756097561 |
| Logs | -3.378 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.336 |
| Compound Name | Astragaloside-II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 799.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.829576800000003 |
| Inchi | InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20-,21?,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34+,35-,37+,38-,39+,40+,41+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all