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ASCOMYCONE B
ID: ALA573620
Max Phase: Preclinical
Molecular Formula: C15H12O6
Molecular Weight: 288.25
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ascomycone B
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)OC(C)=C1
Standard InChI: InChI=1S/C15H12O6/c1-6-3-8-12(15(19)21-6)14(18)11-9(13(8)17)4-7(20-2)5-10(11)16/h3-5,15-16,19H,1-2H3
Standard InChI Key: GFWTXOGXHJBKBI-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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KB 17409 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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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: 288.25 | Molecular Weight (Monoisotopic): 288.0634 | AlogP: 1.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 1.08 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 2.18 |
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. 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):