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Basic Description
| Specifications & Purity | ≥97% |
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Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Phenylpropanoids and polyketides
- Class Depsides and depsidones
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Superclass
Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | p-Hydroxybenzoic acid esters o-Hydroxybenzoic acid esters Salicylic acids Phenol esters Benzoic acids Resorcinols Phenoxy compounds Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - P-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Hydroxybenzoic acid - Benzoate ester - Salicylic acid - Salicylic acid or derivatives - Phenol ester - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - M-cresol - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Depsides and depsidones |
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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 |
|---|
ALOX15
Tchem
Arachidonate 15-lipoxygenase (7108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4
Tclin
Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HSD17B10
Tchem
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI
Tchem
DNA polymerase iota (116820 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 |
|---|
HPGD
Tchem
15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 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 |
|---|
SLCO1B1
Tchem
Solute carrier organic anion transporter family member 1B1 (2672 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SLCO1B3
Tchem
Solute carrier organic anion transporter family member 1B3 (2517 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MEN1
Tchem
Menin/Histone-lysine N-methyltransferase MLL (48157 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 |
|---|
Cruzipain (33337 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mapk1
MAP kinase ERK2 (650 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 |
|---|
Luciferin 4-monooxygenase (66902 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rorc
Nuclear receptor ROR-gamma (89407 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 |
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Names and Identifiers
| IUPAC Name | 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid |
|---|---|
| INCHI | InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21) |
| InChIKey | HEMSJKZDHNSSEW-UHFFFAOYSA-N |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O |
| Isomeric SMILES | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O |
| Alternate CAS | 480-56-8 |
| PubChem CID | 99613 |
| NSC Number | 249981 |
| MeSH Entry Terms | lecanoric acid;lecanoric acid, monopotassium salt |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 318.280 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 318.074 Da |
| Monoisotopic Mass | 318.074 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 452.000 |
| 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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