Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-20 16:18:39 UTC |
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Update Date | 2016-11-09 01:15:21 UTC |
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Accession Number | CHEM016195 |
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Identification |
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Common Name | 7-Methylpyrido[3,4-<i>c</i>]psoralen |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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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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7-MPP | MeSH | PMPSL | MeSH | 7-Methylpyridopsoralen | MeSH | Pyrido(3,4-c)-7-methylpsoralen | MeSH | MePyPs | MeSH | 7-methylpyrido(3,4-c)Psoralen | MeSH |
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Chemical Formula | C15H9NO3 |
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Average Molecular Mass | 251.241 g/mol |
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Monoisotopic Mass | 251.058 g/mol |
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CAS Registry Number | 85878-63-3 |
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IUPAC Name | 11-methyl-9,13-dioxa-5-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one |
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Traditional Name | 11-methyl-9,13-dioxa-5-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one |
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SMILES | CC1=C2OC=CC2=CC2=C1OC(=O)C1=CN=CC=C21 |
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InChI Identifier | InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3 |
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InChI Key | HUAHUHGFYQDAJK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Psoralens |
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Alternative Parents | |
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Substituents | - Psoralen
- Benzopyran
- 1-benzopyran
- Benzofuran
- Pyranone
- Pyran
- Pyridine
- Benzenoid
- Furan
- Heteroaromatic compound
- Lactone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- 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 | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-a37825c66eefc5919d8d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-f2b80bd1e8c70ef50186 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0090000000-1563668a2dd71bc98c8d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-530aa6a5be9816cb359a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-f6624063dc0d2c02f7fd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uk9-0190000000-8f8c6c7c58b66193f8ef | Spectrum |
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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 | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 55432 |
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Kegg Compound ID | C19458 |
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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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