3,4-Pyrrolidinediol, 2-(hydroxymethyl)-5-(4-hydroxyphenyl)-, (2R,3R,4S,5S)-
PubChem CID: 10036605
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| Compound Synonyms | 188744-98-1, 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-5-(4-hydroxyphenyl)-, (2R,3R,4S,5S)-, CHEMBL4783560, (2S,3S,4S,5S)-2-(HYDROXYMETHYL)-5-(4-HYDROXYPHENYL)PYRROLIDINE-3,4-DIOL, BRPXIQPSCKPBLH-NAKRPEOUSA-N, DTXSID90940380, BDBM50550996, 2-(Hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT497 |
| Xlogp | -0.6 |
| Molecular Formula | C11H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRPXIQPSCKPBLH-NAKRPEOUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.031 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.099 |
| Compound Name | 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-5-(4-hydroxyphenyl)-, (2R,3R,4S,5S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 225.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 225.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0354623999999997 |
| Inchi | InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients