| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269165
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)O)CC[C@@H]12
Standard InChI: InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)/b15-10+,16-7-/t17-,18+,20+/m1/s1
Standard InChI Key: RSEPFMSDFDKJDO-CYWCEOHPSA-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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.95 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 2.95 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 2.94 |
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):