| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267593
Max Phase: Preclinical
Molecular Formula: C38H46O9
Molecular Weight: 646.78
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/[C@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](OC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
Standard InChI: InChI=1S/C38H46O9/c1-19(2)10-11-23-30-22(14-16-36(8,45-30)15-12-20(3)4)28(39)26-29(40)27-32(44-9)24-18-25-35(6,7)47-37(33(24)41,17-13-21(5)34(42)43)38(25,27)46-31(23)26/h10,12-16,24-28,32,39H,3,11,17-18H2,1-2,4-9H3,(H,42,43)/b15-12+,21-13+/t24-,25-,26-,27?,28?,32-,36+,37-,38-/m0/s1
Standard InChI Key: LQMFRQGDYUATSN-BCRNQQBSSA-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: 646.78 | Molecular Weight (Monoisotopic): 646.3142 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.59 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 0.79 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.20 | Np Likeness Score: 2.83 |
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):