ID: ALA5278551
Chembl Id: CHEMBL5278551
Max Phase: Preclinical
Molecular Formula: C20H20O6
Molecular Weight: 356.37
Associated Items:
Canonical SMILES: COc1cc(OCC=C(C)C)c2c(=O)c3c(O)ccc(OC)c3oc2c1
Standard InChI: InChI=1S/C20H20O6/c1-11(2)7-8-25-15-9-12(23-3)10-16-18(15)19(22)17-13(21)5-6-14(24-4)20(17)26-16/h5-7,9-10,21H,8H2,1-4H3
Standard InChI Key: JOGYBYIYJAVPLQ-UHFFFAOYSA-N
| 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: | 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: 356.37 | Molecular Weight (Monoisotopic): 356.1260 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 1.43 |
| 1. 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] |
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