beta-1-C-ethyl-1-deoxymannojirimycin
PubChem CID: 14446759
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| Compound Synonyms | CHEMBL376799, BDBM50214378, beta-1-C-ethyl-1-deoxymannojirimycin |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | A4XI97, Q5DUH8, Q58D55, P04066 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-ethyl-6-(hydroxymethyl)piperidine-3,4,5-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT503 |
| Xlogp | -1.4 |
| Molecular Formula | C8H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFRPVDHJWCJLNM-SLBCVNJHSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.259 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.526 |
| Compound Name | beta-1-C-ethyl-1-deoxymannojirimycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 191.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.01790740000000024 |
| Inchi | InChI=1S/C8H17NO4/c1-2-4-6(11)8(13)7(12)5(3-10)9-4/h4-13H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1 |
| Smiles | CC[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all