| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269289
Max Phase: Preclinical
Molecular Formula: C24H30O8
Molecular Weight: 446.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CCC[C@@H]2C=O
Standard InChI: InChI=1S/C24H30O8/c1-14-9-21(31-16(3)27)24(13-30-15(2)26)18(11-25)5-4-6-20(24)23(14)10-19(32-22(23)28)17-7-8-29-12-17/h7-8,11-12,14,18-21H,4-6,9-10,13H2,1-3H3/t14-,18-,19-,20-,21+,23-,24+/m1/s1
Standard InChI Key: MMMZKEYVTGEQQM-FURPTWHTSA-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: 446.50 | Molecular Weight (Monoisotopic): 446.1941 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.11 | 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: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: 2.87 |
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):