| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877669
Max Phase: Preclinical
Molecular Formula: C30H34O16
Molecular Weight: 650.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oc3cc(OC4OC(C)C(O)C(OC(C)=O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1O
Standard InChI: InChI=1S/C30H34O16/c1-10-20(34)23(37)24(38)29(41-10)46-28-22(36)19-16(33)8-14(44-30-25(39)27(43-12(3)31)21(35)11(2)42-30)9-18(19)45-26(28)13-5-6-17(40-4)15(32)7-13/h5-11,20-21,23-25,27,29-30,32-35,37-39H,1-4H3
Standard InChI Key: BNLZWYMWZYSJFQ-UHFFFAOYSA-N
Associated Targets(non-human)
Haemonchus contortus 724 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: 650.59 | Molecular Weight (Monoisotopic): 650.1847 | AlogP: -0.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 244.27 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.10 | CX Basic pKa: | CX LogP: 0.27 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: 1.84 |
References
| 1. Norman EO, Tuohey H, Pizzi D, Saidah M, Bell R, Brkljača R, White JM, Gasser RB, Taki AC, Urban S.. (2021) Phytochemical Profiling and Biological Activity of the Australian Carnivorous Plant, Drosera magna., 84 (4.0): [PMID:33631073] [10.1021/acs.jnatprod.0c00869] |
Source
Source(1):