| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235445
Max Phase: Preclinical
Molecular Formula: C30H32O7
Molecular Weight: 504.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c(CC=C(C)C)c(O)c(OCC=C(C)C)cc4c3oc12
Standard InChI: InChI=1S/C30H32O7/c1-8-30(6,7)23-20(32)14-19(31)22-25(34)29-27(37-28(22)23)18-13-21(35-12-11-16(4)5)24(33)17(26(18)36-29)10-9-15(2)3/h8-9,11,13-14,31-33H,1,10,12H2,2-7H3
Standard InChI Key: RUXUURXSLFVNJD-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: 504.58 | Molecular Weight (Monoisotopic): 504.2148 | AlogP: 7.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.14 | CX Basic pKa: | CX LogP: 7.40 | CX LogD: 6.92 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: 2.08 |
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):