Scopine
PubChem CID: 1274465
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| Compound Synonyms | Scopine, 498-45-3, 6,7-Epoxytropine, Scopin, (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 498-46-4, Z5LGM3Q28U, Isoscopine, (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, Scopanol, rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 7-Epoxytropine, (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol, UNII-Z5LGM3Q28U, SCHEMBL9889341, CHEMBL4303435, CHEMBL4303536, SCHEMBL18577687, (1alpha,2beta,4beta,5alpha,7beta)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol, FIMXSEMBHGTNKT-UPGAHCIJSA-N, DTXSID301151677, DTXSID801030466, HMS3656M14, HMS3884D08, HY-B0459, s2545, AKOS015919589, AKOS025400980, AC-3388, CCG-266261, FS31413, NCGC00386195-06, PD087721, S0912, SW219096-1, AB01566856_01, A871709, Q7434451, BRD-K75923785-001-02-5, BRD-K75923785-003-02-1, 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL, 6.BETA.,7.BETA.-EPOXY-, (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2),?]nonan-7-ol, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL, 3-Oxa-9-azatricyclo(3.3.1.0(2,4))nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7beta)-, 3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL, 9-METHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-, 3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1I+/-,2I(2),4I(2),5I+/-,7I+/-)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CC21 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCC[C@@H][C@@H][C@H][C@H]C7)N5C)))O3 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxazinanes |
| Scaffold Graph Node Level | C1CC2NC(C1)C1OC21 |
| Classyfire Subclass | Morpholines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO2 |
| Scaffold Graph Node Bond Level | C1CC2NC(C1)C1OC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIMXSEMBHGTNKT-UPGAHCIJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.579 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.235 |
| Synonyms | scopine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | Scopine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6762213999999998 |
| Inchi | InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+ |
| Smiles | CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300