| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4868012
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C(C)C)cc2c(c1O)[C@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
Standard InChI: InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21-/m0/s1
Standard InChI Key: QQNSARJGBPMQDI-BTYIYWSLSA-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: Yes | 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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 2.23 |
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):