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Basic Description
| Specifications & Purity | ≥95% |
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Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Carbonyl compounds
- Level5 Ketones
- Level6 Beta-hydroxy ketones
- Level5 Ketones
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Subclass
Carbonyl compounds
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Class
Organooxygen compounds
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Superclass
Organic oxygen compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Beta-hydroxy ketones |
| Alternative Parents | Vinylogous esters Tertiary alcohols Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Beta-hydroxy ketone - Vinylogous ester - Tertiary alcohol - Cyclic ketone - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. |
| External Descriptors | Not available |
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Associated Targets(Human)
PLK1
Tchem
Serine/threonine-protein kinase PLK1 (28605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLP1R
Tclin
Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KB (17409 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G6PD
Tchem
Glucose-6-phosphate 1-dehydrogenase (778 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1
Tchem
Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GMNN
Tbio
Geminin (128009 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 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 | 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one |
|---|---|
| INCHI | InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3 |
| InChIKey | KMNCHTPRXWQOIZ-UHFFFAOYSA-N |
| Smiles | CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O |
| Isomeric SMILES | CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O |
| Alternate CAS | 2215-96-5 |
| PubChem CID | 241783 |
| NSC Number | 49647 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 226.230 g/mol |
|---|---|
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 226.084 Da |
| Monoisotopic Mass | 226.084 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 354.000 |
| 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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