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ASCOMYCONE A
ID: ALA573384
Max Phase: Preclinical
Molecular Formula: C16H14O6
Molecular Weight: 302.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(OC)OC(C)=C1
Standard InChI: InChI=1S/C16H14O6/c1-7-4-9-13(16(21-3)22-7)15(19)12-10(14(9)18)5-8(20-2)6-11(12)17/h4-6,16-17H,1-3H3
Standard InChI Key: VLFQJYYELRNWFO-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
KB 17409 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Pyricularia grisea 1253 Activities
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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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Candida albicans 78123 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: 302.28 | Molecular Weight (Monoisotopic): 302.0790 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| 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: 8.10 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: 2.14 |
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] |
| 2. Zhou YH, Zhang M, Zhu RX, Zhang JZ, Xie F, Li XB, Chang WQ, Wang XN, Zhao ZT, Lou HX.. (2016) Heptaketides from an Endolichenic Fungus Biatriospora sp. and Their Antifungal Activity., 79 (9): [PMID:27556953] [10.1021/acs.jnatprod.5b00998] |
| 3. Xie F, Luan XY, Gao Y, Xu K, Lou HX.. (2020) Cytotoxic Heptaketides from the Endolichenic Fungus Ulospora bilgramii., 83 (5): [PMID:32394716] [10.1021/acs.jnatprod.0c00108] |
Source
Source(1):