| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA482236
Max Phase: Preclinical
Molecular Formula: C14H16O6
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](C)C(=O)/C=C/C(=O)O1
Standard InChI: InChI=1S/C14H16O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-10H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-/m1/s1
Standard InChI Key: UFCYWVGYMRDUMX-PKVXPVJZSA-N
Associated Targets(non-human)
P388 20296 Activities
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trichophyton mentagrophytes 4846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Amorphotheca resinae 75 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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: 280.28 | Molecular Weight (Monoisotopic): 280.0947 | AlogP: 0.89 | #Rotatable Bonds: 0 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 1.95 |
References
| 1. Lang G, Mitova MI, Ellis G, van der Sar S, Phipps RK, Blunt JW, Cummings NJ, Cole AL, Munro MH.. (2006) Bioactivity profiling using HPLC/microtiter-plate analysis: application to a New Zealand marine alga-derived fungus, Gliocladium sp., 69 (4): [PMID:16643039] [10.1021/np0504917] |
Source
Source(1):