ID: ALA2268864
Chembl Id: CHEMBL2268864
PubChem CID: 10632629
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1
Standard InChI: InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m1/s1
Standard InChI Key: KUFXJZXMWHNCEH-IUODEOHRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 4.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: 2.89 |
| 1. Alarcón J, Lamilla C, Cespedes CL.. (2013) Insecticidal activity of sesquiterpenes skeleton synthesized by the conventional Robinson annulations reaction on Drosophila melanogaster, 42 [10.1016/j.indcrop.2012.05.026] |
Source(1):
