Microcosamine A
PubChem CID: 25140000
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| Compound Synonyms | Microcosamine A, (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-methylpiperidin-3-ol, (2S,3R,6S)-6-((1E,3E,5E)-deca-1,3,5-trienyl)-2-methylpiperidin-3-ol, CHEMBL2334871 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P32297, P43681 |
| Iupac Name | (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-methylpiperidin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C16H27NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSCWHIBYDGDOLC-CCORAGHZSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.185 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.639 |
| Compound Name | Microcosamine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 249.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.3905676 |
| Inchi | InChI=1S/C16H27NO/c1-3-4-5-6-7-8-9-10-11-15-12-13-16(18)14(2)17-15/h6-11,14-18H,3-5,12-13H2,1-2H3/b7-6+,9-8+,11-10+/t14-,15+,16+/m0/s1 |
| Smiles | CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1)C)O |
| Nring | 1.0 |
| 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