(1S,6S,7R,8R,8aR)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
PubChem CID: 10089286
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| Compound Synonyms | SCHEMBL9382192 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,6S,7R,8R,8aR)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C14H25NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKBHOUDSQKMYLD-TZOWDGQSSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.334 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.995 |
| Compound Name | (1S,6S,7R,8R,8aR)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 351.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5925175999999999 |
| Inchi | InChI=1S/C14H25NO9/c16-4-7-10(20)11(21)12(22)14(23-7)24-13-8-5(17)1-2-15(8)3-6(18)9(13)19/h5-14,16-22H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1 |
| Smiles | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients