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ID: ALA4455166
Max Phase: Preclinical
Molecular Formula: C11H12O3
Molecular Weight: 192.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1[C@H](O)CCC2=O
Standard InChI: InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3/t9-/m1/s1
Standard InChI Key: NMKVLUGRERNACB-SECBINFHSA-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: 192.21 | Molecular Weight (Monoisotopic): 192.0786 | AlogP: 1.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: 1.24 |
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):