| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235444
Max Phase: Preclinical
Molecular Formula: C30H30O7
Molecular Weight: 502.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c5c(c(OCC=C(C)C)cc4c3oc12)OC(C)(C)C=C5
Standard InChI: InChI=1S/C30H30O7/c1-8-29(4,5)22-19(32)14-18(31)21-23(33)28-26(36-27(21)22)17-13-20(34-12-10-15(2)3)25-16(24(17)35-28)9-11-30(6,7)37-25/h8-11,13-14,31-32H,1,12H2,2-7H3
Standard InChI Key: TVLDODQYCCAAQZ-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: 502.56 | Molecular Weight (Monoisotopic): 502.1992 | AlogP: 7.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.16 | CX Basic pKa: | CX LogP: 6.87 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: 2.57 |
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):