(1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID: 16737241
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| Compound Synonyms | CHEMBL425308 |
|---|---|
| Topological Polar Surface Area | 84.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | A4XI97, Q58D55, P04066, Q5DUH8, Q2KIM0, Q6P7A9, P04062, Q42656, Q4FZV0 |
| Iupac Name | (1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C12H23NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGZUVSCEWJVPBT-LVZGIILASA-N |
| Fcsp3 | 1.0 |
| Logs | -0.014 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.318 |
| Compound Name | (1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 245.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 245.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9835778000000002 |
| Inchi | InChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7?,8-,9-,10-,11-,12-/m1/s1 |
| Smiles | CC(CC[C@@H]1CC[C@H]2N1[C@@H]([C@H]([C@@H]2O)O)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scilla Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all