Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:16:40 UTC |
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Update Date | 2016-11-09 01:20:57 UTC |
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Accession Number | CHEM033584 |
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Identification |
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Common Name | Simulanoquinoline |
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Class | Small Molecule |
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Description | Simulanoquinoline is found in fruits. Simulanoquinoline is an alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). |
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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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trans-2-p-Menthene-1,4-diol | HMDB |
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Chemical Formula | C37H34N2O7 |
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Average Molecular Mass | 618.675 g/mol |
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Monoisotopic Mass | 618.237 g/mol |
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CAS Registry Number | 155416-22-1 |
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IUPAC Name | 2-({17,18-dimethoxy-21-methyl-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-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one |
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Traditional Name | 2-({17,18-dimethoxy-21-methyl-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-octaen-20-yl}methyl)-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
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SMILES | COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1 |
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InChI Identifier | InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3 |
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InChI Key | NUVWARFQHKLGOS-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 | |
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Substituents | - Dihydrobenzophenanthridine alkaloid skeleton
- Benzoquinoline
- Phenanthridine
- Pyranoquinoline
- Dihydroquinolone
- Dihydroquinoline
- Naphthalene
- Pyranopyridine
- Quinoline
- Benzodioxole
- Anisole
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Alkyl aryl ether
- Aralkylamine
- Pyridinone
- Pyridine
- Pyran
- Benzenoid
- Vinylogous ester
- Heteroaromatic compound
- Tertiary amine
- Lactam
- Organoheterocyclic compound
- Acetal
- Ether
- Azacycle
- Oxacycle
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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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 | splash10-0002-0319021000-cfbe03b8ca2f51287f5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0020039000-88c48389ddcad2cbeabd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ba-0198021000-4b9d33f6ce0e89f7d2b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0i00-1691020000-a63b6758c7399d9729c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000009000-72e8d268537601d9b51d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gi0-2000089000-a6791e04f417dfeecff7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-5810190000-7047ceb8a637d3cf5760 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000009000-0ed881463702c1a7e2ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000049000-625d0f20d1ddd9d28a25 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ms-0002095000-3708bd1e88fee57c39d2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000009000-5eece3dcfcfe03b7d778 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0012029000-f319cd1beeb5a90b3283 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02ua-0019022000-e174ef5af0044f2d9811 | 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 | HMDB0040379 |
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FooDB ID | FDB020111 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00010919 |
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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 | 4479100 |
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ChEBI ID | 172774 |
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PubChem Compound ID | 300085 |
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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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