3-Hydroxy-6-(hydroxymethyl)-2,8-dimethyldeca-6,8-dienamide
| Internal ID | 837fea4c-9500-4b62-99b4-b6fd1f9a1ef0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | 3-hydroxy-6-(hydroxymethyl)-2,8-dimethyldeca-6,8-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H23NO3/c1-4-9(2)7-11(8-15)5-6-12(16)10(3)13(14)17/h4,7,10,12,15-16H,5-6,8H2,1-3H3,(H2,14,17) |
| InChI Key | KBRCLHOSDIYDKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H23NO3 |
| Molecular Weight | 241.33 g/mol |
| Exact Mass | 241.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | + | 0.5808 | 58.08% |
| Blood Brain Barrier | + | 0.6899 | 68.99% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6902 | 69.02% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7809 | 78.09% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | - | 0.5513 | 55.13% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8525 | 85.25% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.7964 | 79.64% |
| CYP1A2 inhibition | - | 0.5499 | 54.99% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.7696 | 76.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4686 | 46.86% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6128 | 61.28% |
| Acute Oral Toxicity (c) | III | 0.6280 | 62.80% |
| Estrogen receptor binding | - | 0.5999 | 59.99% |
| Androgen receptor binding | - | 0.7162 | 71.62% |
| Thyroid receptor binding | - | 0.6486 | 64.86% |
| Glucocorticoid receptor binding | - | 0.5072 | 50.72% |
| Aromatase binding | - | 0.8389 | 83.89% |
| PPAR gamma | - | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8325 | 83.25% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.33% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.04% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.61% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.54% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.76% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.90% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.82% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91326268 |
| LOTUS | LTS0257587 |
| wikiData | Q104170124 |