Rel-(1R,6R,7S,8S,8aS)-octahydroindolizine-1,6,7,8-tetraol
PubChem CID: 13959480
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| Compound Synonyms | SCHEMBL23845877, Rel-(1R,6R,7S,8S,8aS)-octahydroindolizine-1,6,7,8-tetraol, 123284-48-0 |
|---|---|
| Topological Polar Surface Area | 84.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6R,7S,8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C8H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDVVGAQPNNXQDW-HEIBUPTGSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.071 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.417 |
| Compound Name | Rel-(1R,6R,7S,8S,8aS)-octahydroindolizine-1,6,7,8-tetraol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 189.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.3980918000000002 |
| Inchi | InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m1/s1 |
| Smiles | C1CN2C[C@H]([C@@H]([C@H]([C@@H]2[C@@H]1O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients