3-Oxooctadecanoyl-CoA
| Internal ID | 405a4c8e-922e-41e2-9407-8b7beafb442b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 3-oxo-acyl CoAs > Long-chain 3-oxoacyl CoAs |
| IUPAC Name | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxooctadecanethioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1 |
| InChI Key | LGOGWHDPDVAUNY-LFZQUHGESA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C39H68N7O18P3S |
| Molecular Weight | 1048.00 g/mol |
| Exact Mass | 1047.35544051 g/mol |
| Topological Polar Surface Area (TPSA) | 406.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 35 |
| 3-Ketostearoyl-coa |
| 3-Oxostearoyl-CoA |
| beta-Ketostearoyl-CoA |
| beta-Ketostearoyl-coenzyme A |
| 3-oxostearoyl-coenzyme A |
| 3-oxooctadecanoyl-coenzyme A |
| 86370-20-9 |
| 3-Ketostearoyl-coenzyme A |
| Coenzyme A, S-(3-oxooctadecanoate) |
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8877 | 88.77% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.3901 | 39.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8349 | 83.49% |
| BSEP inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.8113 | 81.13% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.7340 | 73.40% |
| CYP2D6 inhibition | - | 0.8244 | 82.44% |
| CYP1A2 inhibition | - | 0.7998 | 79.98% |
| CYP2C8 inhibition | + | 0.7692 | 76.92% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4062 | 40.62% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5121 | 51.21% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7870 | 78.70% |
| Acute Oral Toxicity (c) | III | 0.5551 | 55.51% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.6801 | 68.01% |
| Aromatase binding | + | 0.6778 | 67.78% |
| PPAR gamma | + | 0.7361 | 73.61% |
| Honey bee toxicity | - | 0.6956 | 69.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5989 | 59.89% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 | 99.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.61% | 99.17% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 98.42% | 80.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.98% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.04% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.27% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.12% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.35% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.85% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.60% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.90% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.23% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.32% | 93.10% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.56% | 95.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.46% | 92.29% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.26% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.66% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.16% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.39% | 82.50% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.30% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.35% | 94.01% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.93% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.77% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.11% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.78% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.46% | 91.03% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.26% | 95.00% |
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 | 22833664 |
| LOTUS | LTS0148148 |
| wikiData | Q27122119 |