| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA492827
Max Phase: Preclinical
Molecular Formula: C26H30O6
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1O)CC2=O
Standard InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3
Standard InChI Key: LTTQKYMNTNISSZ-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 438.52 | Molecular Weight (Monoisotopic): 438.2042 | AlogP: 5.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.07 | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: 2.55 |
References
| 1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
Source
Source(1):