| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450721
Max Phase: Preclinical
Molecular Formula: C30H34O8
Molecular Weight: 522.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(-c2c(C)cc(OC)c3c(=O)cc(CCCCO)oc23)c2oc(CCCCO)cc(=O)c12
Standard InChI: InChI=1S/C30H34O8/c1-17-13-23(35-3)27-21(33)15-19(9-5-7-11-31)37-29(27)25(17)26-18(2)14-24(36-4)28-22(34)16-20(38-30(26)28)10-6-8-12-32/h13-16,31-32H,5-12H2,1-4H3
Standard InChI Key: MVPBYMLTAKWZIZ-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: 522.59 | Molecular Weight (Monoisotopic): 522.2254 | AlogP: 4.83 | #Rotatable Bonds: 11 |
| Polar Surface Area: 119.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: 0.66 |
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):