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Basic Description
| Specifications & Purity | ≥98% |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Alkaloids and derivatives
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Benzophenanthridine alkaloids |
| Subclass | Dihydrobenzophenanthridine alkaloids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydrobenzophenanthridine alkaloids |
| Alternative Parents | Phenanthridines and derivatives Naphthalenes Benzodioxoles Dialkylarylamines Anisoles Aralkylamines Alkyl aryl ethers Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dihydrobenzophenanthridine alkaloid skeleton - Benzoquinoline - Phenanthridine - Naphthalene - Quinoline - Benzodioxole - Anisole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Alkyl aryl ether - Benzenoid - Tertiary amine - Acetal - Ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound 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. |
| External Descriptors | Not available |
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Associated Targets(Human)
HL-60 (67320 Activities)
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MCF7 (126967 Activities)
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PC-3 (62116 Activities)
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A549 (127892 Activities)
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A-431 (6446 Activities)
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HCT-116 (91556 Activities)
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HeLa (62764 Activities)
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MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
DPP4
Dipeptidyl peptidase IV (11 Activities)
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Penicillium oxalicum (133 Activities)
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Micrococcus luteus (7463 Activities)
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Escherichia coli (133304 Activities)
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Bacillus subtilis (32866 Activities)
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Trypanosoma brucei brucei (13300 Activities)
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Leishmania donovani (89745 Activities)
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Hepatitis B virus (7925 Activities)
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Vero (26788 Activities)
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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-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
|---|---|
| INCHI | InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 |
| InChIKey | ALZAZMCIBRHMFF-UHFFFAOYSA-N |
| Smiles | CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5 |
| Isomeric SMILES | CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5 |
| PubChem CID | 485077 |
| Molecular Weight | 349.38 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 349.400 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 349.131 Da |
| Monoisotopic Mass | 349.131 Da |
| Topological Polar Surface Area | 40.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 516.000 |
| 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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