| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269293
Max Phase: Preclinical
Molecular Formula: C20H22O6
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@@]23C(=O)OC(C[C@H]2[C@]12C[C@@H](c1ccoc1)OC2=O)[C@H]1O[C@]13C
Standard InChI: InChI=1S/C20H22O6/c1-10-3-5-20-14(7-12(24-17(20)22)15-18(20,2)26-15)19(10)8-13(25-16(19)21)11-4-6-23-9-11/h4,6,9-10,12-15H,3,5,7-8H2,1-2H3/t10-,12?,13-,14-,15+,18+,19-,20-/m0/s1
Standard InChI Key: KAKQJNJAIGSYIU-BDQUKKLBSA-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: 358.39 | Molecular Weight (Monoisotopic): 358.1416 | AlogP: 2.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 3.05 |
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):