ID: ALA505898
Chembl Id: CHEMBL505898
PubChem CID: 5377571
Max Phase: Preclinical
Molecular Formula: C13H8O6
Molecular Weight: 260.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2c(O)cc(O)cc2oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C13H8O6/c14-5-1-7(16)11-9(3-5)19-10-4-6(15)2-8(17)12(10)13(11)18/h1-4,14-17H
Standard InChI Key: CMBUJUMLPKDEOH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 260.20 | Molecular Weight (Monoisotopic): 260.0321 | AlogP: 1.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.22 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: 1.22 |
| 1. Liu Y, Ke Z, Cui J, Chen WH, Ma L, Wang B.. (2008) Synthesis, inhibitory activities, and QSAR study of xanthone derivatives as alpha-glucosidase inhibitors., 16 (15): [PMID:18632275] [10.1016/j.bmc.2008.06.043] |
| 2. Li GL, He JY, Zhang A, Wan Y, Wang B, Chen WH.. (2011) Toward potent α-glucosidase inhibitors based on xanthones: a closer look into the structure-activity correlations., 46 (9): [PMID:21708415] [10.1016/j.ejmech.2011.06.003] |
| 3. Wang R, Chen R, Li J, Liu X, Xie K, Chen D, Peng Y, Dai J.. (2016) Regiospecific Prenylation of Hydroxyxanthones by a Plant Flavonoid Prenyltransferase., 79 (8): [PMID:27466696] [10.1021/acs.jnatprod.6b00417] |
| 4. Kodama T, Ito T, Dibwe DF, Woo SY, Morita H.. (2017) Syntheses of benzophenone-xanthone hybrid polyketides and their antibacterial activities., 27 (11): [PMID:28416134] [10.1016/j.bmcl.2017.04.017] |
| 5. Lin S, Koh JJ, Aung TT, Lim F, Li J, Zou H, Wang L, Lakshminarayanan R, Verma C, Wang Y, Tan DT, Cao D, Beuerman RW, Ren L, Liu S.. (2017) Symmetrically Substituted Xanthone Amphiphiles Combat Gram-Positive Bacterial Resistance with Enhanced Membrane Selectivity., 60 (4): [PMID:28122182] [10.1021/acs.jmedchem.6b01403] |
| 6. Santos CMM, Freitas M, Fernandes E.. (2018) A comprehensive review on xanthone derivatives as α-glucosidase inhibitors., 157 [PMID:30282319] [10.1016/j.ejmech.2018.07.073] |
Source(1):
