ID: ALA2269936
Chembl Id: CHEMBL2269936
PubChem CID: 76315918
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C1=C\[C@H]2[C@@H]([C@@H](O)C/C(C)=C/CC1)C2(C)C
Standard InChI: InChI=1S/C15H24O/c1-10-6-5-7-11(2)9-13(16)14-12(8-10)15(14,3)4/h7-8,12-14,16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,13-,14-/m0/s1
Standard InChI Key: DYXWUZXSAMLWND-TZPHEIQMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.70 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: 3.09 |
| 1. Gutierrez C, Gonzalez-Coloma A, Hoffmann JJ. (1999) Antifeedant properties of natural products from Parthenium argentatum, P. argentatumP. tomentosum (Asteraceae) and Castela emoryi (Simaroubeaceae) against Reticulitermes flavipes, 10 (1): [10.1016/S0926-6690(99)00003-5] |
Source(1):
