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XANTHEPINONE
ID: ALA1079286
Max Phase: Preclinical
Molecular Formula: C16H12O8
Molecular Weight: 332.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Xanthepinone
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)C1(O)C(=O)C(C)=COc2oc3cccc(O)c3c(=O)c21
Standard InChI: InChI=1S/C16H12O8/c1-7-6-23-14-11(16(21,13(7)19)15(20)22-2)12(18)10-8(17)4-3-5-9(10)24-14/h3-6,17,21H,1-2H3
Standard InChI Key: FGWWWUNZNJEQQX-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Candida albicans 78123 Activities
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Eremothecium coryli 20 Activities
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Saccharomyces cerevisiae 19171 Activities
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Brevibacillus brevis 46 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Enterobacter cloacae subsp. dissolvens 32 Activities
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Micrococcus luteus 7463 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas fluorescens 1630 Activities
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Staphylococcus aureus 210822 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia grisea 1253 Activities
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Rhizomucor miehei 120 Activities
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Paecilomyces variotii 130 Activities
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Penicillium chrysogenum 1593 Activities
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Phytophthora infestans 820 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: 332.26 | Molecular Weight (Monoisotopic): 332.0532 | AlogP: 0.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 2.06 |
References
| 1. Liermann JC, Kolshorn H, Opatz T, Thines E, Anke H.. (2009) Xanthepinone, an antimicrobial polyketide from a soil fungus closely related to Phoma medicaginis., 72 (10): [PMID:19795903] [10.1021/np9005234] |
Source
Source(1):