| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269142
Max Phase: Preclinical
Molecular Formula: C33H40O9
Molecular Weight: 580.67
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C2C(=O)[C@H]3C(=C(CC=C(C)C)C4=C(C=CC(C)O4)C3O)O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(\C)C(=O)O)OC2(C)C
Standard InChI: InChI=1S/C33H40O9/c1-15(2)8-10-19-26-18(11-9-17(4)40-26)24(34)22-25(35)23-28(39-7)20-14-21-31(5,6)42-32(29(20)36,13-12-16(3)30(37)38)33(21,23)41-27(19)22/h8-9,11-12,17,20-24,28,34H,10,13-14H2,1-7H3,(H,37,38)/b16-12+/t17?,20-,21-,22-,23?,24?,28-,32-,33-/m0/s1
Standard InChI Key: VYQPKUYYKCJZQZ-LRQZZXTOSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| 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 |
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: 580.67 | Molecular Weight (Monoisotopic): 580.2672 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.59 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: -0.63 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.35 | Np Likeness Score: 3.08 |
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):