| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587287
Max Phase: Preclinical
Molecular Formula: C30H40O9
Molecular Weight: 544.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H](O)[C@@H](COC(=O)CC(C)C)Oc2ccc(/C=C/COC(=O)CC(C)C)cc2OC)ccc1O
Standard InChI: InChI=1S/C30H40O9/c1-19(2)14-28(32)37-13-7-8-21-9-12-24(26(16-21)36-6)39-27(18-38-29(33)15-20(3)4)30(34)22-10-11-23(31)25(17-22)35-5/h7-12,16-17,19-20,27,30-31,34H,13-15,18H2,1-6H3/b8-7+/t27-,30-/m1/s1
Standard InChI Key: BNPCIGKUSXWQMX-FQTWUVKASA-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: 544.64 | Molecular Weight (Monoisotopic): 544.2672 | AlogP: 5.08 | #Rotatable Bonds: 15 |
| Polar Surface Area: 120.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 0.82 |
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):