| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269288
Max Phase: Preclinical
Molecular Formula: C23H30O9
Molecular Weight: 450.48
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]1CCCC2(O)O
Standard InChI: InChI=1S/C23H30O9/c1-13-9-19(31-15(3)25)22(12-30-14(2)24)18(5-4-7-23(22,27)28)21(13)10-17(32-20(21)26)16-6-8-29-11-16/h6,8,11,13,17-19,27-28H,4-5,7,9-10,12H2,1-3H3/t13-,17-,18-,19+,21-,22+/m1/s1
Standard InChI Key: NEOFFJHLTWHWBI-USDIWXBASA-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: 450.48 | Molecular Weight (Monoisotopic): 450.1890 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.42 | CX Basic pKa: | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: 3.02 |
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):