| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574570
Max Phase: Preclinical
Molecular Formula: C15H20O6
Molecular Weight: 296.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)[C@H](O)COC(=O)CC(C)C)ccc1O
Standard InChI: InChI=1S/C15H20O6/c1-9(2)6-14(18)21-8-12(17)15(19)10-4-5-11(16)13(7-10)20-3/h4-5,7,9,12,16-17H,6,8H2,1-3H3/t12-/m1/s1
Standard InChI Key: MLHIDKFVWZBOIN-GFCCVEGCSA-N
Associated Targets(non-human)
Trypanosoma congolense 178 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 296.32 | Molecular Weight (Monoisotopic): 296.1260 | AlogP: 1.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.17 | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: 0.89 |
References
| 1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K.. (2019) Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity., 82 (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670] |
Source
Source(1):