ID: ALA2272434
Chembl Id: CHEMBL2272434
Cas Number: 64180-68-3
PubChem CID: 530428
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C
Standard InChI: InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3
Standard InChI Key: KTPOZFYJWLGJGH-UHFFFAOYSA-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: 3.59 | #Rotatable Bonds: ┄ |
| 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: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: 2.64 |
| 1. Duke SO, Cantrell CL, Meepagala KM, Wedge DE, Tabanca N, Schrader KK.. (2010) Natural toxins for use in pest management., 2 (8): [PMID:22069667] [10.3390/toxins2081943] |
Source(1):
