| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559458
Max Phase: Preclinical
Molecular Formula: C23H26O8
Molecular Weight: 430.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(C(=O)O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
Standard InChI: InChI=1S/C23H26O8/c1-12(2)7-20(25)30-11-16-15-8-14(23(26)27)10-19(29-4)22(15)31-21(16)13-5-6-17(24)18(9-13)28-3/h5-6,8-10,12,16,21,24H,7,11H2,1-4H3,(H,26,27)/t16-,21+/m1/s1
Standard InChI Key: LVWZYRSQVBHEHU-IERDGZPVSA-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: 430.45 | Molecular Weight (Monoisotopic): 430.1628 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.52 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: 1.38 |
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):