| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269286
Max Phase: Preclinical
Molecular Formula: C22H36O5
Molecular Weight: 380.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@H]1CCC[C@@]21CO1)/C(=C/CO)CO
Standard InChI: InChI=1S/C22H36O5/c1-15-7-10-21(4)19(6-5-9-22(21)14-26-22)20(15,3)12-18(27-16(2)25)17(13-24)8-11-23/h8,15,18-19,23-24H,5-7,9-14H2,1-4H3/b17-8+/t15-,18-,19+,20+,21-,22-/m1/s1
Standard InChI Key: YQIJYESRSWQGTJ-UHWOARQTSA-N
Associated Targets(non-human)
Tenebrio molitor 178 Activities
Molecule Features
| Natural Product: No | 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: 380.53 | Molecular Weight (Monoisotopic): 380.2563 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.29 | 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: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: 2.86 |
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):