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ID: ALA502110
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(C(=O)O)cc1CC=C(C)C
Standard InChI: InChI=1S/C14H16O4/c1-9(2)4-5-11-8-12(14(16)17)6-7-13(11)18-10(3)15/h4,6-8H,5H2,1-3H3,(H,16,17)
Standard InChI Key: LJXDJSDZOJAKDD-UHFFFAOYSA-N
Associated Targets(non-human)
Cornus florida 18 Activities
Senna obtusifolia 31 Activities
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Sida spinosa 38 Activities
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Convolvulaceae 72 Activities
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Datura stramonium 35 Activities
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Sorghum halepense 127 Activities
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Sorghum 6 Activities
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Chenopodium album 769 Activities
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Nasturtium officinale 18 Activities
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Ambrosia artemisiifolia 23 Activities
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Aspergillus flavus 8875 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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Escherichia coli 133304 Activities
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Colletotrichum acutatum 300 Activities
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Penicillium chrysogenum 1593 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: 248.28 | Molecular Weight (Monoisotopic): 248.1049 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.21 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: 1.19 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1991) Toxins Produced by the Dogwood Anthracnose Fungus Discula sp., 54 (5): [10.1021/np50077a009] |
Source
Source(1):