| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269164
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)C[C@H](OC(C)=O)[C@]3(C)CCC=C(CC[C@@H]12)C(=O)O3
Standard InChI: InChI=1S/C22H32O4/c1-14(2)17-10-12-21(4)13-19(25-15(3)23)22(5)11-6-7-16(20(24)26-22)8-9-18(17)21/h7,17-19H,1,6,8-13H2,2-5H3/t17-,18+,19+,21-,22+/m1/s1
Standard InChI Key: RHCIMJQERPEMOQ-SBOYYNGUSA-N
Associated Targets(non-human)
Sitophilus oryzae 115 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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 4.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 2.99 |
References
| 1. del Carmen Ramrez M, Toscano RA, Arnason J, Omar S, Cerda-Garca-Rojas CM, Mata R. (2000) Structure, Conformation and Absolute Configuration of New Antifeedant Dolabellanes from Trichilia trifolia, 56 (29): [10.1016/S0040-4020(00)00423-3] |
Source
Source(1):