CID 21778290
| Internal ID | be228f82-742a-4cef-a76b-f9240c5ad92d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H63N3O6/c1-3-31-21-16-17-25-37(47-31)28-30-23-24-32-34(38(26-19-20-29(2)46-38)40-36(39-37)41(30)32)35(44)45-27-18-14-12-10-8-6-4-5-7-9-11-13-15-22-33(42)43/h16,21,29-32,34H,3-15,17-20,22-28H2,1-2H3,(H,39,40)(H,42,43)/t29-,30+,31+,32-,34-,37+,38-/m0/s1 |
| InChI Key | FMCTUMJBUUGELW-UUQLOORJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H63N3O6 |
| Molecular Weight | 657.90 g/mol |
| Exact Mass | 657.47168674 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5588 | 55.88% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7285 | 72.85% |
| P-glycoprotein substrate | + | 0.6454 | 64.54% |
| CYP3A4 substrate | + | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.7747 | 77.47% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | + | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | - | 0.8322 | 83.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5602 | 56.02% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6018 | 60.18% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | + | 0.7426 | 74.26% |
| Androgen receptor binding | + | 0.6944 | 69.44% |
| Thyroid receptor binding | - | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.6462 | 64.62% |
| Aromatase binding | + | 0.6098 | 60.98% |
| PPAR gamma | + | 0.5657 | 56.57% |
| Honey bee toxicity | - | 0.7873 | 78.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5226 | 52.26% |
| Fish aquatic toxicity | + | 0.9603 | 96.03% |
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 | 99.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.74% | 97.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 93.42% | 89.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.86% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.10% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.02% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.57% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.32% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.10% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.74% | 97.64% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.70% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.17% | 97.53% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.02% | 97.86% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.66% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.99% | 97.31% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.89% | 98.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.28% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.18% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21778290 |
| LOTUS | LTS0160723 |
| wikiData | Q104997723 |