| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269373
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CCC=C(CC[C@@H]12)C(=O)O3
Standard InChI: InChI=1S/C20H30O3/c1-13(2)15-9-11-19(3)12-17(21)20(4)10-5-6-14(18(22)23-20)7-8-16(15)19/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16+,17+,19-,20+/m1/s1
Standard InChI Key: SUTUDCPEQWVNQA-QQBOBMDFSA-N
Associated Targets(non-human)
Sitophilus oryzae 115 Activities
Molecule Features
| Natural Product: Yes | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: 3.26 |
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):