Scopalamine
PubChem CID: 6451257
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| Compound Synonyms | scopalamine, scopolamine, (-)-Scopolamine, 138-12-5, Atroscine, [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate, 51-34-3, Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (1alpha,2beta,4beta,5alpha,7beta)-(+-)-, (+/-)-Scopolamine, Scopolaminhydrobromid, SCHEMBL6840787, DTXSID8043812, SCHEMBL24175406, STECJAGHUSJQJN-QBMZJCKTSA-N, STECJAGHUSJQJN-SDODBCEQSA-N, AKOS015955512, FS-9601, EN300-28336725, (1R,2R,4S,5S)-9-METHYL-3-OXA-9-AZATRICYCLO[3.3.1.0(2),?]NONAN-7-YL 3-HYDROXY-2-PHENYLPROPANOATE, (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0,2,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate |
|---|---|
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STECJAGHUSJQJN-QBMZJCKTSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.273 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.628 |
| Compound Name | Scopalamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 303.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.210037781818181 |
| Inchi | InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+ |
| Smiles | CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients