(2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
PubChem CID: 10889945
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| Compound Synonyms | 32490-07-6, Codonopsinine, (2R,3R,4R,5R)-2-(4-METHOXYPHENYL)-1,5-DIMETHYLPYRROLIDINE-3,4-DIOL, CTK1B9185, CHEMBL4528898, DTXSID90447309 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5R)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJZNAEFHIYPPEM-HUXSOILUSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.936 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.978 |
| Compound Name | (2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9003302705882352 |
| Inchi | InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12-,13-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC=C(C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Clematidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Costus Afer (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients