| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269300
Max Phase: Preclinical
Molecular Formula: C24H32O7
Molecular Weight: 432.51
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)(CC(=O)c3ccoc3)[C@@H]1CCC[C@]21CO1
Standard InChI: InChI=1S/C24H32O7/c1-15-10-21(31-17(3)26)24(14-29-16(2)25)20(6-5-8-23(24)13-30-23)22(15,4)11-19(27)18-7-9-28-12-18/h7,9,12,15,20-21H,5-6,8,10-11,13-14H2,1-4H3/t15-,20+,21+,22+,23+,24+/m1/s1
Standard InChI Key: IOECIIBWFPLDLN-VFDDYZJWSA-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: 432.51 | Molecular Weight (Monoisotopic): 432.2148 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 2.78 |
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):