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Basic Description
| Specifications & Purity | ≥98% |
|---|
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Quinolines and derivatives
- Subclass Benzoquinolines
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Class
Quinolines and derivatives
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Benzoquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenanthridines and derivatives |
| Alternative Parents | Naphthalenes Isoquinolines and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenanthridine - Isoquinoline - Naphthalene - Benzodioxole - Anisole - Alkyl aryl ether - 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 |
| Description | This compound 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. |
| External Descriptors | benzophenanthridine alkaloid |
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Associated Targets(Human)
HL-60 (67320 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine |
|---|---|
| INCHI | InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3 |
| InChIKey | JGUNQXPMULKFNY-UHFFFAOYSA-N |
| Smiles | COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC |
| Isomeric SMILES | COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC |
| Alternate CAS | 6900-99-8 |
| PubChem CID | 443719 |
| MeSH Entry Terms | chelerythrine;chelerythrine chloride;chelerythrine hydroxide;chelerythrine sulfate;norchelerythrine |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 333.300 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 333.1 Da |
| Monoisotopic Mass | 333.1 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 488.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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