(2R,3R,4R,5R)-2-(3-Hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID: 44569922
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| Compound Synonyms | RADICAMINE A, (2R,3R,4R,5R)-2-(3-Hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol, CHEMBL468063, 431981-74-7, DB-179140, 92A462B3-F761-4E25-9BBA-03E3F343B997 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5R)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C12H17NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEAQPVOYHYPSER-FAQVLOEFSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.395 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.218 |
| Compound Name | (2R,3R,4R,5R)-2-(3-Hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 255.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0996406666666667 |
| Inchi | InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m1/s1 |
| Smiles | COC1=C(C=C(C=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 Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all