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T39BUTENOLIDE
ID: ALA2251565
Max Phase: Preclinical
Molecular Formula: C13H16O3
Molecular Weight: 220.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/CC1=C(CC(C)=O)C(=O)OC1
Standard InChI: InChI=1S/C13H16O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6H,7-9H2,1-2H3/b4-3+,6-5+
Standard InChI Key: HEJVKIACUKWGNA-VNKDHWASSA-N
Associated Targets(non-human)
Plenodomus lingam 178 Activities
Phytophthora cinnamomi 17 Activities
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Rhizoctonia solani 2251 Activities
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Gaeumannomyces tritici 238 Activities
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Globisporangium ultimum 223 Activities
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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: 220.27 | Molecular Weight (Monoisotopic): 220.1099 | AlogP: 2.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: 1.92 |
References
| 1. Vinale F, Ghisalberti EL, Sivasithamparam K, Marra R, Ritieni A, Ferracane R, Woo S, Lorito M.. (2009) Factors affecting the production of Trichoderma harzianum secondary metabolites during the interaction with different plant pathogens., 48 (6): [PMID:19413806] [10.1111/j.1472-765x.2009.02599.x] |
| 2. Vinale F, Marra R, Scala F, Ghisalberti EL, Lorito M, Sivasithamparam K.. (2006) Major secondary metabolites produced by two commercial Trichoderma strains active against different phytopathogens., 43 (2): [PMID:16869896] [10.1111/j.1472-765x.2006.01939.x] |
Source
Source(1):