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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
Neoflavonoids
- Subclass Neoflavones
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Class
Neoflavonoids
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Superclass
Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Neoflavonoids |
| Subclass | Neoflavones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Neoflavones |
| Alternative Parents | Hydroxycoumarins 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-phenylcoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. |
| External Descriptors | Neoflavonoids |
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Associated Targets(Human)
DU-145 (51482 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KB (17409 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 | 6-hydroxy-7-methoxy-4-phenylchromen-2-one |
|---|---|
| INCHI | InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 |
| InChIKey | AZELSOYQOIUPBZ-UHFFFAOYSA-N |
| Smiles | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O |
| Isomeric SMILES | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O |
| PubChem CID | 442768 |
| Molecular Weight | 268.26 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 268.260 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 268.074 Da |
| Monoisotopic Mass | 268.074 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 397.000 |
| 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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