Schizanthine O
PubChem CID: 70698234
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| Compound Synonyms | Schizanthine O, CHEBI:70107, Q27138446 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IIIIUNUEKKQHPF-ASOCZDCUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Schizanthine O |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3R,5R,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-4-hydroxy-3-methylbut-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0890792 |
| Inchi | InChI=1S/C18H27NO5/c1-11(2)5-17(21)24-16-8-13-7-14(9-15(16)19(13)4)23-18(22)6-12(3)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b12-6+/t13-,14+,15+,16+/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1C[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)/C=C(\C)/CO)C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C18H27NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients