| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271015
Max Phase: Preclinical
Molecular Formula: C21H22O12
Molecular Weight: 466.40
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c(OC)c3oc12
Standard InChI: InChI=1S/C21H22O12/c1-29-9-4-3-7(23)12-15(26)13-10(5-8(24)18(30-2)20(13)33-19(9)12)31-21-17(28)16(27)14(25)11(6-22)32-21/h3-5,11,14,16-17,21-25,27-28H,6H2,1-2H3/t11-,14-,16-,17-,21-/m0/s1
Standard InChI Key: YSVSOIGRFALCOQ-DKYSKURPSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 466.40 | Molecular Weight (Monoisotopic): 466.1111 | AlogP: -0.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 188.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 0.12 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 2.31 |
References
| 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] |
Source
Source(1):