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DESOXYEPOXYDON
ID: ALA452149
Max Phase: Preclinical
Molecular Formula: C7H8O3
Molecular Weight: 140.14
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Desoxyepoxydon
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C[C@@H](O)[C@H]2O[C@H]2C1=O
Standard InChI: InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1
Standard InChI Key: WCZPXJJNPSYRIV-QXRNQMCJSA-N
Associated Targets(non-human)
Rheum rhabarbarum 4 Activities
Sorghum bicolor 347 Activities
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Sida spinosa 38 Activities
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Ipomoea 29 Activities
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Datura stramonium 35 Activities
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Sorghum halepense 127 Activities
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Senna obtusifolia 31 Activities
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Chenopodium album 769 Activities
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Escherichia coli 133304 Activities
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Agrobacterium tumefaciens 620 Activities
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Curtobacterium flaccumfaciens 19 Activities
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Pectobacterium carotovorum 295 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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Phoma 9 Activities
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Nasturtium officinale 18 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: 140.14 | Molecular Weight (Monoisotopic): 140.0473 | AlogP: -0.36 | #Rotatable Bonds: 0 |
| Polar Surface Area: 49.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: | CX LogP: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.47 | Np Likeness Score: 3.41 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1992) An Epoxydon-Derived Ester from a Phoma sp. Pathogenic to Rhubarb, 55 (5): [10.1021/np50083a013] |
Source
Source(1):