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ID: ALA2314221
Max Phase: Preclinical
Molecular Formula: C15H20O5
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Rac-Cytosporone S
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCC1OC(=O)Cc2cc(OC)c(O)c(O)c21
Standard InChI: InChI=1S/C15H20O5/c1-3-4-5-6-10-13-9(8-12(16)20-10)7-11(19-2)14(17)15(13)18/h7,10,17-18H,3-6,8H2,1-2H3
Standard InChI Key: KIRBQTOWFFOBNA-UHFFFAOYSA-N
Associated Targets(non-human)
Mucor racemosus 46 Activities
Aspergillus niger 16508 Activities
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Aspergillus oryzae 433 Activities
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Saccharomyces cerevisiae 19171 Activities
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Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Serratia marcescens 3237 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Salmonella typhimurium 15756 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Micrococcus luteus 7463 Activities
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Kocuria rhizophila 337 Activities
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Bacillus cereus 7522 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 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
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Properties
| Molecular Weight: 280.32 | Molecular Weight (Monoisotopic): 280.1311 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 1.79 |
References
| 1. Ishii T, Nonaka K, Suga T, Masuma R, Ōmura S, Shiomi K.. (2013) Cytosporone S with antimicrobial activity, isolated from the fungus Trichoderma sp. FKI-6626., 23 (3): [PMID:23265882] [10.1016/j.bmcl.2012.11.113] |
Source
Source(1):