| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450937
Max Phase: Preclinical
Molecular Formula: C36H30O8
Molecular Weight: 590.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(=O)c3c(OC)cc(C)c(-c4c(C)cc(OC)c5c(=O)cc(-c6ccc(OC)cc6)oc45)c3o2)cc1
Standard InChI: InChI=1S/C36H30O8/c1-19-15-29(41-5)33-25(37)17-27(21-7-11-23(39-3)12-8-21)43-35(33)31(19)32-20(2)16-30(42-6)34-26(38)18-28(44-36(32)34)22-9-13-24(40-4)14-10-22/h7-18H,1-6H3
Standard InChI Key: HPQKTTHLCZAWTM-UHFFFAOYSA-N
Associated Targets(Human)
HUVEC (11049 Activities)
Associated Targets(non-human)
Drosophila (190 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 590.63 | Molecular Weight (Monoisotopic): 590.1941 | AlogP: 7.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: 0.36 |
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):