| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269166
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3
Standard InChI: InChI=1S/C20H28O2/c1-13(2)17-8-10-20(4)9-7-14(3)11-16-12-15(19(21)22-16)5-6-18(17)20/h7,12,16-18H,1,5-6,8-11H2,2-4H3/b14-7+/t16-,17-,18+,20+/m1/s1
Standard InChI Key: GZHVHSGVLXHODS-HQXJQTDJSA-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: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 4.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: 3.54 |
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):