cholest-5-en-3beta-yl (13Z,16Z-docosadienoate
| Internal ID | 7aa28053-2f1a-47fd-9919-658e9cba541b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters > Cholesteryl esters |
| IUPAC Name | [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (13Z,16Z)-docosa-13,16-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 |
| InChI Key | YSGVSTJGBYXXIM-OVUVNFMNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C49H84O2 |
| Molecular Weight | 705.20 g/mol |
| Exact Mass | 704.64713192 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 18.10 |
| Atomic LogP (AlogP) | 15.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 24 |
| cholest-5-en-3beta-yl (13Z,16Z-docosadienoate |
| Cholesteryl docosadienoate |
| 22:2 Cholesterol ester |
| Cholesteryl docosadienoic acid |
| CHEBI:88774 |
| DTXSID301343913 |
| cholest-5-en-3beta-yl (13Z,16Z-docosadienoic acid |
| Q27160732 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 0.5620 | 56.20% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein substrate | + | 0.7337 | 73.37% |
| CYP3A4 substrate | + | 0.7504 | 75.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | + | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9248 | 92.48% |
| CYP2C8 inhibition | + | 0.6637 | 66.37% |
| CYP inhibitory promiscuity | - | 0.5066 | 50.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8943 | 89.43% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6463 | 64.63% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5345 | 53.45% |
| skin sensitisation | + | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8860 | 88.60% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.8097 | 80.97% |
| Androgen receptor binding | + | 0.7038 | 70.38% |
| Thyroid receptor binding | - | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.6469 | 64.69% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | + | 0.5735 | 57.35% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7878 | 78.78% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.98% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 97.95% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.71% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.17% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.08% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.40% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.20% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.93% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.77% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.73% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.00% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.60% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.37% | 89.63% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.76% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.64% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.69% | 93.31% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.68% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.58% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.46% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.88% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.25% | 85.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.86% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.31% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.01% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.88% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.62% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.94% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.76% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.53% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53477893 |
| LOTUS | LTS0229911 |
| wikiData | Q27160732 |