N-(1,3-dihydroxyoctadeca-4,8-dien-2-yl)octadecanamide
| Internal ID | be92c82d-a855-4650-aeec-e739c9487bf2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | N-(1,3-dihydroxyoctadeca-4,8-dien-2-yl)octadecanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=CCCCCCCCCC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=CCCCCCCCCC)O |
| InChI | InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40) |
| InChI Key | WNPWDGNHTKGEDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H69NO3 |
| Molecular Weight | 563.90 g/mol |
| Exact Mass | 563.52774506 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 10.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.8314 | 83.14% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8225 | 82.25% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8629 | 86.29% |
| BSEP inhibitior | + | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | + | 0.5825 | 58.25% |
| P-glycoprotein substrate | - | 0.8194 | 81.94% |
| CYP3A4 substrate | - | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.7704 | 77.04% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.8536 | 85.36% |
| CYP2D6 inhibition | + | 0.8449 | 84.49% |
| CYP1A2 inhibition | + | 0.8704 | 87.04% |
| CYP2C8 inhibition | - | 0.8751 | 87.51% |
| CYP inhibitory promiscuity | - | 0.6867 | 68.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7039 | 70.39% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | - | 0.8416 | 84.16% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3714 | 37.14% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6165 | 61.65% |
| skin sensitisation | - | 0.9342 | 93.42% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7451 | 74.51% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.7029 | 70.29% |
| Androgen receptor binding | - | 0.8674 | 86.74% |
| Thyroid receptor binding | - | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | - | 0.5072 | 50.72% |
| Aromatase binding | - | 0.6083 | 60.83% |
| PPAR gamma | + | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.9708 | 97.08% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6334 | 63.34% |
| Fish aquatic toxicity | - | 0.4656 | 46.56% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.47% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.82% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.68% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.74% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.59% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.92% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.23% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.47% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.88% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.60% | 86.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.12% | 97.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.86% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.79% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.15% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.90% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.25% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.21% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.13% | 91.24% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.49% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.26% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.63% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.51% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.36% | 92.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.99% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.47% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.81% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.18% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25201955 |
| LOTUS | LTS0126837 |
| wikiData | Q105309220 |