| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4529433
Max Phase: Preclinical
Molecular Formula: C23H26O7
Molecular Weight: 414.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
Standard InChI: InChI=1S/C23H26O7/c1-13(2)7-21(26)29-12-17-16-8-14(11-24)9-20(28-4)23(16)30-22(17)15-5-6-18(25)19(10-15)27-3/h5-6,8-11,13,17,22,25H,7,12H2,1-4H3/t17-,22+/m1/s1
Standard InChI Key: PHOKYTQYMWTTST-VGSWGCGISA-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: 414.45 | Molecular Weight (Monoisotopic): 414.1679 | AlogP: 4.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 1.53 |
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):