(+)-Hyoscyamine
PubChem CID: 637577
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| Compound Synonyms | (+)-HYOSCYAMINE, (R)-atropine, 13269-35-7, (+)-Atropine, R-(+)-Hyoscyamine, d-hyoscyamine, Hyoscyamine, (+)-, CHEMBL3084476, V3203SI72M, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate, tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate, Atropine sulfate, Hyoscyamine (D)-, HYOSCYAMINE, D-, Prestwick0_000233, Prestwick1_000233, Prestwick2_000233, Lopac-A-0257, Lopac-H-9002, ATROPINE, (R)-, SCHEMBL25020, UNII-V3203SI72M, SPBio_002226, CHEMBL1379091, CHEBI:48882, HSDB 3553, Atropine, 1mg/ml in Acetonitrile, DTXSID201045952, HMS1568P07, Atropine dried down 100 microg/mL, TNP00272, Atropine 1.0 mg/ml in Acetonitrile, BDBM50469864, Atropine 100 microg/mL in Acetonitrile, BRN 0091258, NCGC00015026-01, NCGC00015026-02, NCGC00016359-01, NCGC00017333-01, CAS-101-31-5, PD132959, 5-21-01-00235 (Beilstein Handbook Reference), Q27121382, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate, [(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl](2r)-3-hydroxy-2-phenylpropanoate, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.R)-, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (3(R)-ENDO)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(R)-endo)- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P19838, P15917, P08482, Q92830, Q13951, O94782 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT163 |
| Xlogp | 1.8 |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKUNBYITZUJHSG-QXULXFAOSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.038 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.78 |
| Compound Name | (+)-Hyoscyamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.674703171428571 |
| Inchi | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1 |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all