| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SAGEONE
ID: ALA2376098
Max Phase: Preclinical
Molecular Formula: C19H24O3
Molecular Weight: 300.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O
Standard InChI: InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
Standard InChI Key: NPQAMUFQEFLLCY-UHFFFAOYSA-N
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 714 Activities
Listeria monocytogenes 2626 Activities
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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: 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 |
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: 300.40 | Molecular Weight (Monoisotopic): 300.1725 | AlogP: 4.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.66 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 1.60 |
References
| 1. Fischedick JT, Standiford M, Johnson DA, Johnson JA.. (2013) Structure activity relationship of phenolic diterpenes from Salvia officinalis as activators of the nuclear factor E2-related factor 2 pathway., 21 (9): [PMID:23507152] [10.1016/j.bmc.2013.02.019] |
| 2. 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):