| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472019
Max Phase: Preclinical
Molecular Formula: C34H38O10
Molecular Weight: 606.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(-c2c(C)cc(OC)c3c(=O)cc(CCCCOC(C)=O)oc23)c2oc(CCCCOC(C)=O)cc(=O)c12
Standard InChI: InChI=1S/C34H38O10/c1-19-15-27(39-5)31-25(37)17-23(11-7-9-13-41-21(3)35)43-33(31)29(19)30-20(2)16-28(40-6)32-26(38)18-24(44-34(30)32)12-8-10-14-42-22(4)36/h15-18H,7-14H2,1-6H3
Standard InChI Key: GYLKVSJZXSYBOF-UHFFFAOYSA-N
Associated Targets(non-human)
Drosophila (190 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: 606.67 | Molecular Weight (Monoisotopic): 606.2465 | AlogP: 5.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 131.48 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: 0.57 |
References
| 1. Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y.. (2016) Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses., 79 (5): [PMID:27082979] [10.1021/acs.jnatprod.5b00829] |
Source
Source(1):