| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266019
Max Phase: Preclinical
Molecular Formula: C27H32O16
Molecular Weight: 612.54
Associated Items:
Representations
Canonical SMILES: COc1cc(O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3c(O)ccc(OC)c3oc2c1OC
Standard InChI: InChI=1S/C27H32O16/c1-36-11-5-4-9(28)15-19(32)16-12(6-13(37-2)24(38-3)25(16)43-23(11)15)41-27-22(35)20(33)18(31)14(42-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14+,17+,18+,20+,21-,22+,26-,27+/m1/s1
Standard InChI Key: QVFHAQLWMHMFNE-WPAQAFBASA-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: 612.54 | Molecular Weight (Monoisotopic): 612.1690 | AlogP: -1.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 236.43 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: -0.88 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: 1.96 |
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):