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ID: ALA4544976
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(O)cc2c(=O)oc(C)c(C)c(=O)c2c1OC
Standard InChI: InChI=1S/C15H16O5/c1-5-9-11(16)6-10-12(14(9)19-4)13(17)7(2)8(3)20-15(10)18/h6,16H,5H2,1-4H3
Standard InChI Key: KOBYSMRQNLEKKR-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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 2.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.35 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 1.09 |
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):