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ID: ALA467139
Max Phase: Preclinical
Molecular Formula: C12H18O6
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@@H](C)OC(=O)CC[C@H](O)CC1=O
Standard InChI: InChI=1S/C12H18O6/c1-7-5-11(18-8(2)13)10(15)6-9(14)3-4-12(16)17-7/h7,9,11,14H,3-6H2,1-2H3/t7-,9+,11-/m1/s1
Standard InChI Key: VSNVWTRDWTULGY-POZPLHJXSA-N
Associated Targets(non-human)
Fusarium avenaceum (92 Activities)
Fusarium verticillioides (912 Activities)
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Bipolaris maydis (114 Activities)
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Ophiostoma minus (6 Activities)
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Aspergillus niger (16508 Activities)
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Botrytis cinerea (4183 Activities)
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Talaromyces islandicus (6 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: 258.27 | Molecular Weight (Monoisotopic): 258.1103 | AlogP: 0.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: 2.74 |
References
| 1. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R.. (2008) Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica., 71 (4): [PMID:18336005] [10.1021/np070624j] |
Source
Source(1):