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HYALOPYRONE
ID: ALA455250
Max Phase: Preclinical
Molecular Formula: C13H20O3
Molecular Weight: 224.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Hyalopyrone
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)c1oc(CC(C)O)cc(=O)c1C
Standard InChI: InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3
Standard InChI Key: KZLVNRCVVWMOEH-UHFFFAOYSA-N
Associated Targets(non-human)
Chenopodium album 769 Activities
Sida spinosa 38 Activities
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Senna obtusifolia 31 Activities
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Ipomoea 29 Activities
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Sorghum halepense 127 Activities
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Sorghum bicolor 347 Activities
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Poa nemoralis 8 Activities
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Ambrosia artemisiifolia 23 Activities
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Nasturtium officinale 18 Activities
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Datura stramonium 35 Activities
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Escherichia coli 133304 Activities
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Agrobacterium tumefaciens 620 Activities
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Pectobacterium carotovorum 295 Activities
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Curtobacterium flaccumfaciens 19 Activities
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Aspergillus flavus 8875 Activities
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Penicillium chrysogenum 1593 Activities
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Colletotrichum acutatum 300 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: 224.30 | Molecular Weight (Monoisotopic): 224.1412 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: 1.37 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1992) Phytotoxins of Ascochyta hyalospora, Causal Agent of Lambsquarters Leaf Spot, 55 (4): [10.1021/np50082a010] |
Source
Source(1):