| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269296
Max Phase: Preclinical
Molecular Formula: C20H26O4
Molecular Weight: 330.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](c3ccoc3)OC[C@@H]1CC[C@@]13COC(=O)[C@H]1CCC[C@@H]23
Standard InChI: InChI=1S/C20H26O4/c1-19-9-16(13-6-8-22-10-13)23-11-14(19)5-7-20-12-24-18(21)15(20)3-2-4-17(19)20/h6,8,10,14-17H,2-5,7,9,11-12H2,1H3/t14-,15+,16+,17-,19-,20+/m0/s1
Standard InChI Key: AYCMMSGIYHDUSS-NGIYPOHESA-N
Associated Targets(non-human)
Tenebrio molitor 178 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 330.42 | Molecular Weight (Monoisotopic): 330.1831 | AlogP: 4.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: 2.71 |
References
| 1. Enriz RD, Baldoni HA, Zamora MA, Jáuregui EA, Sosa ME, Tonn CE, Luco JM, Gordaliza M.. (2000) Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin., 48 (4): [PMID:10775402] [10.1021/jf990006b] |
Source
Source(1):