ID: ALA2286985
Chembl Id: CHEMBL2286985
Cas Number: 1354425-86-7
PubChem CID: 12308625
Max Phase: Preclinical
Molecular Formula: C10H16O2
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@]12C=C[C@@](C)(CC1)OO2
Standard InChI: InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1
Standard InChI Key: MGYMHQJELJYRQS-VHSXEESVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 168.24 | Molecular Weight (Monoisotopic): 168.1150 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 18.46 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.44 | Np Likeness Score: 3.25 |
| 1. Chu SS, Feng Hu J, Liu ZL.. (2011) Composition of essential oil of Chinese Chenopodium ambrosioides and insecticidal activity against maize weevil, Sitophilus zeamais., 67 (6): [PMID:21360645] [10.1002/ps.2112] |
| 2. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
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