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PHYLLOSTIN
ID: ALA2228027
Max Phase: Preclinical
Molecular Formula: C11H14O6
Molecular Weight: 242.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1
Standard InChI: InChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1
Standard InChI Key: YRHWCZIEBATYGC-ZLNHGNLKSA-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: 242.23 | Molecular Weight (Monoisotopic): 242.0790 | AlogP: -0.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 0.09 | CX LogD: 0.09 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 2.08 |
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):