| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267228
Max Phase: Preclinical
Molecular Formula: C27H32O17
Molecular Weight: 628.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)cc(O)c(OC)c3oc12
Standard InChI: InChI=1S/C27H32O17/c1-38-10-4-3-8(30)14-17(33)15-11(5-9(31)22(39-2)25(15)43-23(10)14)40-26-21(37)19(35)24(13(7-29)42-26)44-27-20(36)18(34)16(32)12(6-28)41-27/h3-5,12-13,16,18-21,24,26-32,34-37H,6-7H2,1-2H3/t12-,13-,16-,18-,19+,20-,21-,24-,26-,27+/m0/s1
Standard InChI Key: BNVMRJRCAPIWKU-GWQQAZPGSA-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: 628.54 | Molecular Weight (Monoisotopic): 628.1639 | AlogP: -2.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 267.66 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: -1.66 | CX LogD: -1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.12 | Np Likeness Score: 2.09 |
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):