| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269301
Max Phase: Preclinical
Molecular Formula: C26H36O8
Molecular Weight: 476.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)c3ccoc3)[C@@H]1CCC[C@]21CO1
Standard InChI: InChI=1S/C26H36O8/c1-16-11-23(34-19(4)29)26(15-31-17(2)27)22(7-6-9-25(26)14-32-25)24(16,5)12-21(33-18(3)28)20-8-10-30-13-20/h8,10,13,16,21-23H,6-7,9,11-12,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+,26+/m1/s1
Standard InChI Key: JVBODUSYGBBWQS-VXEULBPGSA-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: 476.57 | Molecular Weight (Monoisotopic): 476.2410 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: 2.93 |
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):