Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:30:59 UTC |
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Update Date | 2016-11-09 01:09:15 UTC |
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Accession Number | CHEM003968 |
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Identification |
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Common Name | Physostigmine |
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Class | Small Molecule |
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Description | A cholinesterase inhibitor that is rapidly absorbed through membranes. It can be applied topically to the conjunctiva. It also can cross the blood-brain barrier and is used when central nervous system effects are desired, as in the treatment of severe anticholinergic toxicity. |
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Contaminant Sources | - Clean Air Act Chemicals
- HMDB Contaminants - Urine
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Antilirium | ChEBI | Eserine | ChEBI | Physostol | ChEBI | Erserine | HMDB | Eserine sulfate | HMDB | Eserolein, methylcarbamate | HMDB |
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Chemical Formula | C15H21N3O2 |
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Average Molecular Mass | 275.346 g/mol |
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Monoisotopic Mass | 275.163 g/mol |
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CAS Registry Number | 57-47-6 |
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IUPAC Name | (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate |
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Traditional Name | physostigmine |
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SMILES | [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C |
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InChI Identifier | InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 |
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InChI Key | PIJVFDBKTWXHHD-HIFRSBDPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Pyrroloindoles |
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Direct Parent | Pyrroloindoles |
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Alternative Parents | |
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Substituents | - Pyrroloindole
- Indole
- Dialkylarylamine
- Benzenoid
- N-alkylpyrrolidine
- Pyrrole
- Pyrrolidine
- Carbamic acid ester
- Carbonic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-03ea-3290000000-ff0ad85b80701aa56609 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF | splash10-001j-1590000000-508da23acfe2c8a2f568 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF | splash10-00ea-6790000000-c7dad12610a8d73fb915 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF | splash10-001j-1590000000-508da23acfe2c8a2f568 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF | splash10-00ea-6790000000-c7dad12610a8d73fb915 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-03dj-2900000000-b9d164a9a3afaf8a17cf | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00or-0090000000-1f322550abc600bd72a9 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-014i-0490000000-e4a06a93b3b18d738157 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-0900000000-d9ddac609ada184032ac | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-0900000000-ef8f7c2ddbdba70fe1d3 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-01ot-0900000000-daf3030c2c85de1db72e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , positive | splash10-014i-0090000000-8a9155530ad88f483e2e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-03dj-2900000000-b9d164a9a3afaf8a17cf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00or-3090000000-4d4b520473a9f2047c89 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-3090000000-a96a130ca2964214aa50 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdi-9440000000-97f447b7b63d60cd222b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-8090000000-c4df4baeb1b2ed495e64 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-6090000000-03d5fd62a0bf34c26c01 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9380000000-7df539c4225faf494471 | View in MoNA |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB00981 |
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HMDB ID | HMDB0015116 |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00001757 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Physostigmine |
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Chemspider ID | 5763 |
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ChEBI ID | 27953 |
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PubChem Compound ID | 5983 |
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Kegg Compound ID | C06535 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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