| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171883
Max Phase: Preclinical
Molecular Formula: C30H38O8
Molecular Weight: 526.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/COC(=O)CC(C)C)cc3[C@H]2COC(=O)CC(C)C)ccc1O
Standard InChI: InChI=1S/C30H38O8/c1-18(2)12-27(32)36-11-7-8-20-14-22-23(17-37-28(33)13-19(3)4)29(38-30(22)26(15-20)35-6)21-9-10-24(31)25(16-21)34-5/h7-10,14-16,18-19,23,29,31H,11-13,17H2,1-6H3/b8-7+/t23-,29+/m1/s1
Standard InChI Key: HZUKVQHPHZPOEM-PLVUCCGMSA-N
Associated Targets(Human)
A2780 11979 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma congolense 178 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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 |
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Properties
| Molecular Weight: 526.63 | Molecular Weight (Monoisotopic): 526.2567 | AlogP: 5.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 100.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: 1.33 |
References
| 1. Du Y, Valenciano AL, Goetz M, Cassera MB, Kingston DGI.. (2018) Antiplasmodial Diterpenoids and a Benzotropolone from Petradoria pumila., 81 (5): [PMID:29738243] [10.1021/acs.jnatprod.8b00135] |
| 2. 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):