| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4581908
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(OC)cc2c(=O)c(C)c(C)oc2c1O
Standard InChI: InChI=1S/C14H16O4/c1-5-9-11(17-4)6-10-12(15)7(2)8(3)18-14(10)13(9)16/h6,16H,5H2,1-4H3
Standard InChI Key: QMQUDOVXPCNKHJ-UHFFFAOYSA-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 |
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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: 248.28 | Molecular Weight (Monoisotopic): 248.1049 | AlogP: 2.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: 0.93 |
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):