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ASCOCHYTINE
ID: ALA489956
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ascochytine
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)c1occ2c(=O)c(C(=O)O)c(O)cc-2c1C
Standard InChI: InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,16H,4H2,1-3H3,(H,18,19)
Standard InChI Key: HPWUXQWJZVSQOR-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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 1.70 | CX LogP: 1.90 | CX LogD: -1.46 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: 1.31 |
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):