Microgrewiapine A 3-Acetate
PubChem CID: 71578973
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| Compound Synonyms | Microgrewiapine A 3-Acetate, ((2S,3R,6S)-6-((1E,3E,5E)-deca-1,3,5-trienyl)-1,2-dimethylpiperidin-3-yl) acetate, [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate, CHEMBL2334873 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P43681 |
| Iupac Name | [(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H31NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMQLJAPSKRBPMT-YFKNEZHJSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.609 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.967 |
| Compound Name | Microgrewiapine A 3-Acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 305.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 305.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.2613644 |
| Inchi | InChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1 |
| Smiles | CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1C)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all