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FUSAPYRONE
ID: ALA453521
Max Phase: Preclinical
Molecular Formula: C34H54O9
Molecular Weight: 606.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c([C@@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1)CO
Standard InChI: InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3/b13-12+,22-15+,23-16-/t21?,24?,25-,27-,28?,31+,32+/m1/s1
Standard InChI Key: HEECQDWUNPZALD-PZGAHASQSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Cladosporium cladosporioides 101 Activities
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Cladosporium cucumerinum 320 Activities
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Colletotrichum gloeosporioides 560 Activities
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Fusarium acuminatum 10 Activities
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Fusarium graminearum 1554 Activities
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Fusarium verticillioides 912 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium oxysporum f. sp. lycopersici 29 Activities
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Fusarium incarnatum 10 Activities
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Plenodomus tracheiphilus 3 Activities
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Penicillium verrucosum 38 Activities
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Penicillium brevicompactum 15 Activities
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Meyerozyma guilliermondii 575 Activities
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Candida maltosa 58 Activities
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Kluyveromyces marxianus 909 Activities
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Kluyveromyces lactis 70 Activities
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Wickerhamomyces anomalus 305 Activities
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Starmera dryadoides 3 Activities
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Saccharomyces cerevisiae 19171 Activities
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Rhodotorula mucilaginosa 339 Activities
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Candida albicans 78123 Activities
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Nakaseomyces glabratus 9108 Activities
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Cryptococcus neoformans 21258 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus niger 16508 Activities
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Aspergillus flavus 8875 Activities
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Artemia salina 1320 Activities
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Remotididymella destructiva 27 Activities
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Ascochyta rabiei 17 Activities
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Solanum lycopersicum 493 Activities
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Cicer arietinum 49 Activities
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Priestia megaterium 1154 Activities
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Fusarium subglutinans 7 Activities
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Pichia kluyveri 24 Activities
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Alternaria alternata 757 Activities
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Alternaria citri 70 Activities
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Aspergillus parasiticus 296 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: 606.80 | Molecular Weight (Monoisotopic): 606.3768 | AlogP: 4.58 | #Rotatable Bonds: 16 |
| Polar Surface Area: 160.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.10 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.09 | Np Likeness Score: 2.32 |
References
| 1. Altomare C, Perrone G, Zonno MC, Evidente A, Pengue R, Fanti F, Polonelli L.. (2000) Biological characterization of fusapyrone and deoxyfusapyrone, two bioactive secondary metabolites of Fusarium semitectum., 63 (8): [PMID:10978211] [10.1021/np000023r] |
Source
Source(1):