ID: ALA2252948
Chembl Id: CHEMBL2252948
Cas Number: 5989-33-3
PubChem CID: 6428573
Max Phase: Preclinical
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@]1(C)CC[C@H](C(C)(C)O)O1
Standard InChI: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
Standard InChI Key: BRHDDEIRQPDPMG-PSASIEDQSA-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: 170.25 | Molecular Weight (Monoisotopic): 170.1307 | AlogP: 1.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 3.61 |
| 1. Zhang ZZ, Li YB, Qi L, Wan XC.. (2006) Antifungal activities of major tea leaf volatile constituents toward Colletorichum camelliae Massea., 54 (11): [PMID:16719518] [10.1021/jf060017m] |
Source(1):
