Scopolamine N-oxide
PubChem CID: 3000667
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| Compound Synonyms | Scopolamine N-oxide, Hyoscine N-oxide, Hyoscinamine oxide, 97-75-6, Genoscopolamine, 0I3054Z711, Oxicopolamine, Scolamine, Scopodex, Seamalin, Seronex, Scolen, Hyoscinamide oxide, Hyoscineamine oxide, Scopolamine aminoxide hydrobromide, scopolamine-n-oxide, [(1R,2R,4S,5S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate, Scopolamine aminoxide, Scopolamine, N-oxide, hydrobromide, AMINOXYSCOPOLAMINE HYDROBROMIDE, SR-01000841223, UNII-0I3054Z711, EINECS 202-606-2, NSC61807, Prestwick0_000232, Prestwick1_000232, Prestwick2_000232, Prestwick3_000232, BSPBio_000303, SCHEMBL221060, SPBio_002224, BPBio1_000335, CHEMBL1740879, DTXSID5046930, CHEBI:91738, SCOPOLAMINE N-OXIDE [MI], GSYQNAMOFFWAPF-IILNCVEESA-N, LSM-1606, SCOPOLAMINE AMINOXIDE [WHO-DD], NCGC00179610-01, PD054126, PD132213, SR-01000841223-4, BRD-A49906757-004-03-1, BRD-A49906757-004-09-8, Q27163550, Q27236798, [methyl(oxido)[?]yl] (2S)-3-hydroxy-2-phenyl-propanoate, 9-Methyl-9-oxido-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate, 56362-75-5, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (1R,2R,4S,5S)-9-methyl-9-oxido-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (.alpha.S)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-9-oxido-3-oxa-9-azatricyclo(3.3.1)non-7-yl ester, (alphaS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OC[C@H]cccccc6))))))C=O)OCC[C@@H][C@@H][C@H][C@H]C7)[N+]5[O-])C)))O3 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21 |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,4R,5R)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO5 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21 |
| Inchi Key | GSYQNAMOFFWAPF-IILNCVEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hyoscine n-oxide, hyoscine-n-oxide, hyoscine-n-oxides, scopolamine n-oxide |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, C[C@@H]1O[C@@H]1C, C[N+](C)(C)[O-] |
| Compound Name | Scopolamine N-oxide |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(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+,18?/m1/s1 |
| Smiles | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-] |
| 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 Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9789327275590