| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4859666
Max Phase: Preclinical
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(C)(O)C/C=C/C(C)(C)O
Standard InChI: InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+
Standard InChI Key: QEOHJVNDENHRCH-VOTSOKGWSA-N
Associated Targets(non-human)
Listeria monocytogenes 2626 Activities
Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 170.25 | Molecular Weight (Monoisotopic): 170.1307 | AlogP: 1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: 2.81 |
References
| 1. Sadeghi Z, Masullo M, Cerulli A, Nazzaro F, Farimani MM, Piacente S.. (2021) Terpenoid Constituents of Perovskia artemisioides Aerial Parts with Inhibitory Effects on Bacterial Biofilm Growth., 84 (1.0): [PMID:33378620] [10.1021/acs.jnatprod.0c00832] |
Source
Source(1):