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PHYLLOSTOXIN
ID: ALA2228028
Max Phase: Preclinical
Molecular Formula: C15H16O4
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)C1(C)C(=O)c2c1ccc(C)c2OC(C)=O
Standard InChI: InChI=1S/C15H16O4/c1-5-11(17)15(4)10-7-6-8(2)13(19-9(3)16)12(10)14(15)18/h6-7H,5H2,1-4H3
Standard InChI Key: DILARCNLBXHZHH-UHFFFAOYSA-N
Associated Targets(non-human)
Artemia salina 1320 Activities
Lactobacillus sp. 20 Activities
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Escherichia coli 133304 Activities
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Geotrichum candidum 421 Activities
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Cirsium arvense 30 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: 260.29 | Molecular Weight (Monoisotopic): 260.1049 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.44 | 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: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: 0.73 |
References
| 1. Evidente A, Cimmino A, Andolfi A, Vurro M, Zonno MC, Motta A.. (2008) Phyllostoxin and phyllostin, bioactive metabolites produced by Phyllosticta cirsii, a potential mycoherbicide for Cirsium arvense biocontrol., 56 (3): [PMID:18197625] [10.1021/jf0731301] |
Source
Source(1):