ID: ALA2287241
Chembl Id: CHEMBL2287241
Cas Number: 639-99-6
PubChem CID: 92138
Max Phase: Preclinical
Molecular Formula: C15H26O
Molecular Weight: 222.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C
Standard InChI: InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
Standard InChI Key: GFJIQNADMLPFOW-VNHYZAJKSA-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: 222.37 | Molecular Weight (Monoisotopic): 222.1984 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 3.03 |
| 1. Chu SS, Jiang GH, Liu ZL.. (2011) Insecticidal compounds from the essential oil of Chinese medicinal herb Atractylodes chinensis., 67 (10): [PMID:21520395] [10.1002/ps.2180] |
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