ID: ALA4210319
Chembl Id: CHEMBL4210319
PubChem CID: 71613896
Max Phase: Preclinical
Molecular Formula: C15H12O6
Molecular Weight: 288.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(O)cc(O)c1C(=O)Cc1ccc(O)cc1
Standard InChI: InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)5-12(18)14-11(15(20)21)6-10(17)7-13(14)19/h1-4,6-7,16-17,19H,5H2,(H,20,21)
Standard InChI Key: XCCUNCAQSGKMCC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 288.25 | Molecular Weight (Monoisotopic): 288.0634 | AlogP: 1.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.65 | CX Basic pKa: ┄ | CX LogP: 2.76 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 0.62 |
| 1. Park S, Kim YN, Kwak HJ, Jeong EJ, Kim SH.. (2018) Estrogenic activity of constituents from the rhizomes of Rheum undulatum Linné., 28 (4): [PMID:29402747] [10.1016/j.bmcl.2018.01.063] |
| 2. Nguyen TA, Ha MT, Park SE, Choi JS, Min BS, Kim JA.. (2020) Stilbenes with Potent Protein Tyrosine Phosphatase-1B Inhibitory Activity from the Roots of Polygonum multiflorum., 83 (2): [PMID:31944695] [10.1021/acs.jnatprod.9b00777] |
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