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ID: ALA3577366
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CCCC(C)C)c1ccc(C(=O)O)cc1O
Standard InChI: InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h7-10,16H,3-6H2,1-2H3,(H,17,18)
Standard InChI Key: ADTCKTBSGPXMDB-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Staphylococcus aureus 210822 Activities
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Aeromonas hydrophila 292 Activities
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Edwardsiella tarda 165 Activities
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Micrococcus luteus 7463 Activities
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Pseudomonas aeruginosa 123386 Activities
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Vibrio alginolyticus 165 Activities
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Vibrio anguillarum 183 Activities
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Vibrio harveyi 399 Activities
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Vibrio parahaemolyticus 473 Activities
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Alternaria brassicae 109 Activities
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Colletotrichum gloeosporioides 560 Activities
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Gaeumannomyces graminis 93 Activities
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Artemia salina 1320 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 3.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: 0.90 |
References
| 1. Li XD, Li XM, Xu GM, Zhang P, Wang BG.. (2015) Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus., 78 (4): [PMID:25763602] [10.1021/acs.jnatprod.5b00004] |
Source
Source(1):