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ID: ALA4161194
Max Phase: Preclinical
Molecular Formula: C13H16O5
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@](C)(O)[C@H](C)OC2=O
Standard InChI: InChI=1S/C13H16O5/c1-6-9(17-4)5-8(14)10-11(6)13(3,16)7(2)18-12(10)15/h5,7,14,16H,1-4H3/t7-,13+/m0/s1
Standard InChI Key: QIWHCAJJZMZSLM-WPPNPWJKSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 Activities
Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Bacillus spizizenii 1898 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: 252.27 | Molecular Weight (Monoisotopic): 252.0998 | AlogP: 1.48 | #Rotatable Bonds: 1 |
| 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: 9.92 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 1.78 |
References
| 1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P.. (2018) Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus., 81 (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816] |
Source
Source(1):