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Basic Description
| Synonyms | Isoscopoletin | 776-86-3 | 6-Hydroxy-7-methoxycoumarin | 6-hydroxy-7-methoxy-2H-chromen-2-one | 7-Methoxyesculetin | 6-hydroxy-7-methoxychromen-2-one | 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy- | CHEMBL390320 | CHEBI:81484 | Isoscopoletine | 6-hydroxy-7-methoxy-chromen-2-o |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Biochemical and Physiological Mechanisms | Isoscopoletin (7-Methoxyesculetin) is a member of the class of compounds known as hydroxycoumarins. Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Information Isoscopoletin (7-Methoxyesculetin) is a member of the class of compounds known as hydroxycoumarins. Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. |
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-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-2-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)
CA2
Tclin
Carbonic anhydrase II (17698 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALOX5
Tclin
Arachidonate 5-lipoxygenase (6568 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TYR
Tclin
Tyrosinase (717 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ACHE
Tclin
Acetylcholinesterase (18204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTGS2
Tclin
Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
XDH
Tclin
Xanthine dehydrogenase (1038 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AKR1B1
Tclin
Aldose reductase (1404 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 |
|---|
SORD
Tchem
Sorbitol dehydrogenase (133 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALOX15
Tchem
Arachidonate 15-lipoxygenase (7108 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 |
|---|
PANC-1 (6144 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCL1
Tchem
Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLK
Tbio
DNA polymerase kappa (8653 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Ca13
Carbonic anhydrase XIII (322 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 | 6-hydroxy-7-methoxychromen-2-one |
|---|---|
| INCHI | InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 |
| InChIKey | SYTYLPHCLSSCOJ-UHFFFAOYSA-N |
| Smiles | COC1=C(C=C2C=CC(=O)OC2=C1)O |
| Isomeric SMILES | COC1=C(C=C2C=CC(=O)OC2=C1)O |
| Molecular Weight | 192.17 |
| Reaxy-Rn | 157280 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157280&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 | 192.170 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 192.042 Da |
| Monoisotopic Mass | 192.042 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 261.000 |
| 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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