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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
Phenylpropanoids and polyketides
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Class
Coumarins and derivatives
- Subclass Hydroxycoumarins
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Class
Coumarins and derivatives
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Superclass
Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Hydroxycoumarins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroxycoumarins |
| Alternative Parents | 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. |
| External Descriptors | hydroxycoumarin |
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Associated Targets(Human)
CA9
Tclin
Carbonic anhydrase 9 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
CA2
Tclin
Carbonic anhydrase II (17698 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA1
Tclin
Carbonic anhydrase I (13240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA12
Tclin
Carbonic anhydrase XII (6231 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA9
Tclin
Carbonic anhydrase IX (8255 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Ca7
Carbonic anhydrase VII (3 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ca13
Carbonic anhydrase XIII (322 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 | 8-hydroxy-6,7-dimethoxychromen-2-one |
|---|---|
| INCHI | InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 |
| InChIKey | QNFBKOHHLAWWTC-UHFFFAOYSA-N |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC |
| Isomeric SMILES | COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC |
| PubChem CID | 3083616 |
| Molecular Weight | 222.19 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 222.190 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 222.053 Da |
| Monoisotopic Mass | 222.053 Da |
| Topological Polar Surface Area | 65.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 301.000 |
| 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
Reviews
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