Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:21 UTC |
---|
Update date | 2019-11-26 03:19:39 UTC |
---|
Primary ID | FDB020938 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine |
---|
Description | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine has been detected, but not quantified in, fruits and herbs and spices. This could make 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine. |
---|
CAS Number | 154490-59-2 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9ci | HMDB | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9CI | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C21H17NO4 |
---|
IUPAC name | 17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene |
---|
InChI Identifier | InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 |
---|
InChI Key | FYDZPRHXTQYOIW-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 |
---|
Average Molecular Weight | 347.364 |
---|
Monoisotopic Molecular Weight | 347.115758037 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Quinolines and derivatives |
---|
Sub Class | Benzoquinolines |
---|
Direct Parent | Phenanthridines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Phenanthridine
- Isoquinoline
- Naphthalene
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Methylpyridine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Oxacycle
- Acetal
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 72.61%; H 4.93%; N 4.03%; O 18.42% | DFC |
---|
Melting Point | Mp 198-200° | DFC |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gb9-0029000000-abe6eb2419b70e30ccba | Spectrum | Predicted GC-MS | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-82a3b57c63701da68137 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-3989ca736a1ce10a3b02 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-0096000000-aabef0c7ff20b52147c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-ad7f5607c28a620c9bb3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-27451b00ec063015131d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0w90-0096000000-11c198dbd3c41a96fbca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-285d9e72a283daa290ab | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-87ce46586e97dc38bddf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-0049000000-2de0deac8d80b256132e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-2282db83d9508a2924b0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-12261fd8f8ea293d1b5a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-0049000000-b11e461655ba7cf4106b | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 30777530 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41063 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | NHG71-H:NHG71-H |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|