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ASCOMYCONE C
ID: ALA574092
Max Phase: Preclinical
Molecular Formula: C16H16O7
Molecular Weight: 320.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ascomycone C
Synonyms from Alternative Forms(1):
Canonical SMILES: CO/C=C1/C(=O)c2c(O)cc(OC)cc2C(=O)C1(O)CC(C)=O
Standard InChI: InChI=1S/C16H16O7/c1-8(17)6-16(21)11(7-22-2)14(19)13-10(15(16)20)4-9(23-3)5-12(13)18/h4-5,7,18,21H,6H2,1-3H3/b11-7-
Standard InChI Key: HPBXQUJGACOIQY-XFFZJAGNSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Fusarium graminearum 1554 Activities
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Botrytis cinerea 4183 Activities
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Phytophthora infestans 820 Activities
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Penicillium chrysogenum 1593 Activities
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Paecilomyces variotii 130 Activities
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Rhizomucor miehei 120 Activities
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Brevibacillus brevis 46 Activities
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Bacillus subtilis 32866 Activities
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Eremothecium coryli 20 Activities
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Escherichia coli 133304 Activities
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Enterobacter cloacae subsp. dissolvens 32 Activities
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Proteus vulgaris 5823 Activities
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Lepidium sativum 398 Activities
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Setaria italica 18 Activities
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Caenorhabditis elegans 1055 Activities
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Meloidogyne incognita 862 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: 320.30 | Molecular Weight (Monoisotopic): 320.0896 | AlogP: 1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: | CX LogP: 0.70 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 1.82 |
References
| 1. Opatz T, Kolshorn H, Thines E, Anke H.. (2008) Ascomycones A-C, heptaketide metabolites from an unidentified ascomycete., 71 (11): [PMID:18989977] [10.1021/np800570w] |
Source
Source(1):