alpha-5-C-(3-Hydroxybutyl)-7-epi-australine
PubChem CID: 11254004
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| Compound Synonyms | CHEMBL512479, alpha-5-C-(3-Hydroxybutyl)-7-epi-australine, BDBM50242068 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q58D55, Q2KIM0, Q6P7A9, P04062, Q42656, Q4FZV0 |
| Iupac Name | (1R,2R,3R,5R,7R,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C12H23NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AITZGXDKERIISX-OTEIUPQTSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.231 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.503 |
| Compound Name | alpha-5-C-(3-Hydroxybutyl)-7-epi-australine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 261.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4653715999999999 |
| Inchi | InChI=1S/C12H23NO5/c1-6(15)2-3-7-4-9(16)10-12(18)11(17)8(5-14)13(7)10/h6-12,14-18H,2-5H2,1H3/t6?,7-,8-,9-,10-,11-,12-/m1/s1 |
| Smiles | CC(CC[C@@H]1C[C@H]([C@H]2N1[C@@H]([C@H]([C@@H]2O)O)CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all