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POLYPRENOL
ID: ALA2297642
Max Phase: Preclinical
Molecular Formula: C19H32O2
Molecular Weight: 292.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C/CC/C=C/CO)CC/C=C(/C)CC/C=C(\C)CO
Standard InChI: InChI=1S/C19H32O2/c1-17(10-6-4-5-7-15-20)11-8-12-18(2)13-9-14-19(3)16-21/h5,7,10,12,14,20-21H,4,6,8-9,11,13,15-16H2,1-3H3/b7-5+,17-10-,18-12-,19-14+
Standard InChI Key: IWMNBOKNRQAOBS-HRJKFMCISA-N
Associated Targets(non-human)
Metaphire posthuma 42 Activities
Escherichia coli 133304 Activities
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Salmonella typhi 4293 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 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: 292.46 | Molecular Weight (Monoisotopic): 292.2402 | AlogP: 4.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: 2.17 |
References
| 1. Shruthi SD, Padmalatha Rai S, Ramachandra YL. (2013) Isolation, characterization, antibacterial, antihelminthic, and in silico studies of polyprenol from Kirganelia reticulata Baill, 22 (6): [10.1007/s00044-012-0295-4] |
Source
Source(1):