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ID: ALA479137
Max Phase: Preclinical
Molecular Formula: C24H36O6
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)O)OC(C)=O
Standard InChI: InChI=1S/C24H36O6/c1-3-4-10-14-21(30-18(2)25)15-12-9-7-5-6-8-11-13-19-16-20(26)17-22(27)23(19)24(28)29/h12,15-17,21,26-27H,3-11,13-14H2,1-2H3,(H,28,29)/b15-12-/t21-/m1/s1
Standard InChI Key: SBXHSSAGYGUAKV-OKULMJQMSA-N
Associated Targets(non-human)
Alcaligenes faecalis 37 Activities
Escherichia coli 133304 Activities
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Pseudomonas reptilivorous 4 Activities
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Pseudomonas fluorescens 1630 Activities
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Proteus 150 Activities
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Salmonella 646 Activities
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Saccharomyces cerevisiae 19171 Activities
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Aspergillus niger 16508 Activities
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Botrytis cinerea 4183 Activities
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Fusarium fujikuroi 210 Activities
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Mucor mucedo 338 Activities
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Niallia circulans 23 Activities
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Bacillus licheniformis 140 Activities
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Enterococcus faecalis 29875 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Priestia megaterium 1154 Activities
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Bacillus subtilis 32866 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: 420.55 | Molecular Weight (Monoisotopic): 420.2512 | AlogP: 5.75 | #Rotatable Bonds: 15 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.95 | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.19 | Np Likeness Score: 1.85 |
References
| 1. Barrero AF, Sánchez JF, Rodríguez I, Maqueda M.. (1993) Use of alkenylresorcinols from Ononis speciosa as synthetic precursors of compounds with potential biological activity., 56 (10): [PMID:8277313] [10.1021/np50100a012] |
Source
Source(1):