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Basic Description
| Synonyms | SCHEMBL5266910 | VS-13457 | G 31 | 4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-phenyl- | STK922905 | Oprea1_832747 | SMR000066787 | MLS001048855 | NSC108340 | NSC-108340 | 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9CI | BBCDTCKKROIGAB-UHFFFAOYSA- |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Phenylpropanoids and polyketides
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Class
Isoflavonoids
- Subclass Isoflav-2-enes
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Class
Isoflavonoids
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Superclass
Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Isoflavonoids |
| Subclass | Isoflav-2-enes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoflavones |
| Alternative Parents | Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - 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 isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
| External Descriptors | Isoflavonoids |
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Associated Targets(Human)
ALDH1A1
Tchem
Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMPD1
Tchem
Sphingomyelin phosphodiesterase (13561 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 |
|---|
KDM4E
Tchem
Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ampC
Beta-lactamase AmpC (62480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L1210 (27553 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Txnrd1
Thioredoxin reductase 1, cytoplasmic (45279 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 |
|---|
Names and Identifiers
| IUPAC Name | 7-hydroxy-2-methyl-3-phenylchromen-4-one |
|---|---|
| INCHI | InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 |
| InChIKey | BBCDTCKKROIGAB-UHFFFAOYSA-N |
| Smiles | CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3 |
| Isomeric SMILES | CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3 |
| Molecular Weight | 252.27 |
| Reaxy-Rn | 201268 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=201268&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 252.260 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 252.079 Da |
| Monoisotopic Mass | 252.079 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 393.000 |
| 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
Customer Reviews
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