| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269163
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
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)OC)CC[C@@H]12
Standard InChI: InChI=1S/C21H32O2/c1-15(2)18-12-14-21(4)13-11-16(3)7-6-8-17(20(22)23-5)9-10-19(18)21/h8,11,18-19H,1,6-7,9-10,12-14H2,2-5H3/b16-11+,17-8-/t18-,19+,21+/m1/s1
Standard InChI Key: XZYWMVMURJJIFG-BAOOVMHGSA-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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 5.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: 2.74 |
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):