11-hydroxy-N-(2-hydroxy-2-methylpropyl)-6-oxododeca-2,7,9-trienamide
| Internal ID | 71212aab-a5cb-423e-8bd8-33e98019dcaf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 11-hydroxy-N-(2-hydroxy-2-methylpropyl)-6-oxododeca-2,7,9-trienamide |
| SMILES (Canonical) | CC(C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O)O |
| SMILES (Isomeric) | CC(C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O)O |
| InChI | InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,13,18,21H,6,10,12H2,1-3H3,(H,17,20) |
| InChI Key | VCHWCXNWUODMHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO4 |
| Molecular Weight | 295.37 g/mol |
| Exact Mass | 295.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7559 | 75.59% |
| Caco-2 | - | 0.5511 | 55.11% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4736 | 47.36% |
| P-glycoprotein inhibitior | - | 0.8881 | 88.81% |
| P-glycoprotein substrate | - | 0.7017 | 70.17% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.6272 | 62.72% |
| CYP2C9 inhibition | - | 0.8595 | 85.95% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | - | 0.8510 | 85.10% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9580 | 95.80% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.8018 | 80.18% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7441 | 74.41% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9000 | 90.00% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | - | 0.6659 | 66.59% |
| Androgen receptor binding | - | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.5570 | 55.70% |
| Glucocorticoid receptor binding | - | 0.6841 | 68.41% |
| Aromatase binding | - | 0.7172 | 71.72% |
| PPAR gamma | + | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8205 | 82.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.41% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.05% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.20% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.15% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.88% | 83.82% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.82% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.29% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.72% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.21% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL3778 | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | 81.66% | 97.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.24% | 97.29% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.05% | 91.07% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.72% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162917848 |
| LOTUS | LTS0151293 |
| wikiData | Q105283704 |