| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4466387
Max Phase: Preclinical
Molecular Formula: C14H18O4
Molecular Weight: 250.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1O)C(=O)[C@](O)(CC)[C@@H](O)C2
Standard InChI: InChI=1S/C14H18O4/c1-3-8-5-6-9-7-10(15)14(18,4-2)13(17)11(9)12(8)16/h5-6,10,15-16,18H,3-4,7H2,1-2H3/t10-,14-/m0/s1
Standard InChI Key: USZPPVHIFYAGRA-HZMBPMFUSA-N
Associated Targets(non-human)
Vibrio parahaemolyticus 473 Activities
Vibrio alginolyticus 165 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 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 |
|---|
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: 250.29 | Molecular Weight (Monoisotopic): 250.1205 | AlogP: 1.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.84 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 1.57 |
References
| 1. Liao HX, Zheng CJ, Huang GL, Mei RQ, Nong XH, Shao TM, Chen GY, Wang CY.. (2019) Bioactive Polyketide Derivatives from the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004., 82 (8): [PMID:31373815] [10.1021/acs.jnatprod.9b00241] |
Source
Source(1):