| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269302
Max Phase: Preclinical
Molecular Formula: C20H32O5
Molecular Weight: 352.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@H]2CC[C@H](O)[C@H]3[C@@]1(C)CCC1CCOC1
Standard InChI: InChI=1S/C20H32O5/c1-12-16(22)9-20-11-25-18(23)14(20)3-4-15(21)17(20)19(12,2)7-5-13-6-8-24-10-13/h12-17,21-22H,3-11H2,1-2H3/t12-,13?,14-,15+,16-,17+,19+,20-/m1/s1
Standard InChI Key: GOMXXHNZEQAZQB-LIYVMOHUSA-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: 352.47 | Molecular Weight (Monoisotopic): 352.2250 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 2.69 |
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):