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ID: ALA4448506
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CCC(=O)c2cc(O)c(C(=O)O)cc21
Standard InChI: InChI=1S/C14H16O4/c1-7(2)8-3-4-12(15)10-6-13(16)11(14(17)18)5-9(8)10/h5-8,16H,3-4H2,1-2H3,(H,17,18)/t8-/m1/s1
Standard InChI Key: RAEAZOBPRHFGFO-MRVPVSSYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
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 anguillarum 183 Activities
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Vibrio harveyi 399 Activities
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Vibrio parahaemolyticus 473 Activities
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Vibrio vulnificus 80 Activities
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Alternaria solani 773 Activities
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Bipolaris sorokiniana 107 Activities
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Ceratobasidium cornigerum 8 Activities
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Colletotrichum gloeosporioides 560 Activities
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Fusarium graminearum 1554 Activities
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Fusarium oxysporum f. sp. cucumerinum 63 Activities
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Fusarium solani 1274 Activities
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Bipolaris maydis 114 Activities
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Penicillium digitatum 260 Activities
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Botryosphaeria berengeriana 484 Activities
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Valsa mali 129 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: 2.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.46 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: 1.47 |
References
| 1. Shi XS, Meng LH, Li XM, Li X, Wang DJ, Li HL, Zhou XW, Wang BG.. (2019) Trichocadinins B-G: Antimicrobial Cadinane Sesquiterpenes from Trichoderma virens QA-8, an Endophytic Fungus Obtained from the Medicinal Plant Artemisia argyi., 82 (9): [PMID:31418264] [10.1021/acs.jnatprod.9b00139] |
Source
Source(1):