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ID: ALA443949
Max Phase: Preclinical
Molecular Formula: C10H16O
Molecular Weight: 152.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (E),(E)-2,4-Decacienal
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCC/C=C/C=C/C=O
Standard InChI: InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+
Standard InChI Key: JZQKTMZYLHNFPL-BLHCBFLLSA-N
Associated Targets(Human)
Lymphoblastoid cell 5959 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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Vitamin D receptor 26531 Activities
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Cellular tumor antigen p53 48468 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Interleukin-8 642 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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Corynebacterium ammoniagenes 75 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus mutans 2687 Activities
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Cutibacterium acnes 887 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella aerogenes 4963 Activities
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Saccharomyces cerevisiae 19171 Activities
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Cyberlindnera jadinii 900 Activities
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Proteus vulgaris 5823 Activities
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Malassezia 23 Activities
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Penicillium chrysogenum 1593 Activities
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Trichophyton mentagrophytes 4846 Activities
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Anthrax lethal factor 7585 Activities
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Meloidogyne javanica 98 Activities
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Meloidogyne incognita 862 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 152.24 | Molecular Weight (Monoisotopic): 152.1201 | AlogP: 2.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.25 | Np Likeness Score: 2.33 |
References
| 1. Kubo A, Kubo I. (1995) Antimicrobial Agents from Tanacetum balsamita, 58 (10): [10.1021/np50124a013] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Caboni P, Ntalli NG, Aissani N, Cavoski I, Angioni A.. (2012) Nematicidal activity of (E,E)-2,4-decadienal and (E)-2-decenal from Ailanthus altissima against Meloidogyne javanica., 60 (4): [PMID:22224661] [10.1021/jf2044586] |
| 5. Caboni P, Aissani N, Cabras T, Falqui A, Marotta R, Liori B, Ntalli N, Sarais G, Sasanelli N, Tocco G.. (2013) Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita., 61 (8): [PMID:23379671] [10.1021/jf305164m] |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
Source
Source(2):