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PYRENOLIDE A
ID: ALA523450
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1OC(=O)/C=C\C(=O)/C=C/[C@H]2O[C@@H]12
Standard InChI: InChI=1S/C10H10O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-6,8,10H,1H3/b4-2+,5-3-/t6-,8-,10+/m1/s1
Standard InChI Key: RAWBOGKVAAFNEW-OBWSQBJISA-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: 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 |
|---|
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: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 0.38 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.41 | Np Likeness Score: 2.82 |
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):