| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 04:47:59 UTC |
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| Update Date | 2016-11-09 01:21:06 UTC |
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| Accession Number | CHEM034277 |
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| Identification |
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| Common Name | 8-Methyldihydrochelerythrine |
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| Class | Small Molecule |
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| Description | Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). 8-Methyldihydrochelerythrine is found in herbs and spices and fruits. |
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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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| 6-Methyldihydro-chelerythrine | HMDB | | 6-Methyldihydrochelerythrine | MeSH |
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| Chemical Formula | C22H21NO4 |
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| Average Molecular Mass | 363.406 g/mol |
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| Monoisotopic Mass | 363.147 g/mol |
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| CAS Registry Number | 159465-79-9 |
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| IUPAC Name | 17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene |
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| Traditional Name | 17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene |
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| SMILES | COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1 |
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| InChI Identifier | InChI=1S/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3 |
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| InChI Key | NDRJOHZGHCUTCQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Benzophenanthridine alkaloids |
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| Sub Class | Dihydrobenzophenanthridine alkaloids |
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| Direct Parent | Dihydrobenzophenanthridine alkaloids |
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| Alternative Parents | Not Available |
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| Substituents | Not Available |
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0019000000-2f48c6b86ae786f3062a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-295c0f5f691a94da1f66 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0019000000-94943f2615fcc443114f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0l6r-0149000000-43c15cb28cb4e12044fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-fb873dbe74b71b902c82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0009000000-bda573b667eb0bd09cb7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-0094000000-98374669634722f55d7f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-6fc89c82ef07a22611d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0009000000-4382821ef8a46bfb119c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03yi-0019000000-aa69aa9ac8aa4584ad64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-e26737f0e2e36e925666 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-74074607c6d61e73b881 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-0019000000-fc8bbba07ec62e2689de | 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 | HMDB0041143 |
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| FooDB ID | FDB021029 |
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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 | 101673184 |
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| Kegg Compound ID | Not Available |
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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 | |
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