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Basic Description
| Specifications & Purity | ≥98% |
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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 Tricarboxylic acids and derivatives Benzoic acids Resorcinols Phenoxy compounds Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 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 - Phenol ester - Salicylic acid or derivatives - Benzoate ester - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Tricarboxylic acid or derivatives - Phenoxy compound - Resorcinol - Benzoyl - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - 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 | Not available |
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Associated Targets(Human)
VDR
Tclin
Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PTH1R
Tclin
Parathyroid hormone receptor (47172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PLK1
Tchem
Serine/threonine-protein kinase PLK1 (28605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PIN1
Tchem
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A498 (42825 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ACHN (49357 Activities)
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CAKI-1 (44928 Activities)
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CCRF-CEM (65223 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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COLO 205 (50209 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DLD-1 (17511 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DMS-273 (14108 Activities)
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HL-60 (67320 Activities)
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HT-29 (80576 Activities)
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K562 (73714 Activities)
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KM12 (47707 Activities)
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M14 (47487 Activities)
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MOLT-4 (49676 Activities)
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OVCAR-3 (48710 Activities)
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OVCAR-4 (44535 Activities)
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OVCAR-5 (45555 Activities)
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OVCAR-8 (47708 Activities)
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RPMI-8226 (44974 Activities)
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RXF 393 (41971 Activities)
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RXF 631 (11415 Activities)
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SF-295 (48000 Activities)
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SK-MEL-2 (46422 Activities)
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SK-MEL-28 (48833 Activities)
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SK-MEL-5 (47095 Activities)
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SK-OV-3 (52876 Activities)
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SN12C (47755 Activities)
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SNB-19 (46794 Activities)
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SNB-78 (14240 Activities)
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TK-10 (45540 Activities)
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U-251 (51189 Activities)
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UACC-257 (46019 Activities)
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UACC-62 (47335 Activities)
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UO-31 (46270 Activities)
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XF498 (12972 Activities)
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786-0 (47912 Activities)
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A549 (127892 Activities)
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EKVX (44102 Activities)
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NCI-H322M (45589 Activities)
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HaCaT (4069 Activities)
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HCC 2998 (41480 Activities)
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HOP-92 (41141 Activities)
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NCI-H460 (60772 Activities)
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SF-268 (49410 Activities)
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IGROV-1 (47897 Activities)
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KM-20L2 (14967 Activities)
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LOX IMVI (44321 Activities)
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Associated Targets(non-human)
Echinochloa crus-galli (3685 Activities)
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Amaranthus hypochondriacus (68 Activities)
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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 | 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid |
|---|---|
| INCHI | InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30) |
| InChIKey | ATQPZSQVWCPVGV-UHFFFAOYSA-N |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O |
| Isomeric SMILES | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O |
| Alternate CAS | 548-89-0 |
| PubChem CID | 135728 |
| NSC Number | 646006 |
| MeSH Entry Terms | 4-(4-(2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid;gyrophoric acid |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 468.400 g/mol |
|---|---|
| XLogP3 | 5.600 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 468.106 Da |
| Monoisotopic Mass | 468.106 Da |
| Topological Polar Surface Area | 171.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 756.000 |
| 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 |
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