Npc150327
| Internal ID | fddd42b9-838f-4b20-a6fa-ab730fef7c7e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-[2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+ |
| InChI Key | RGPBUVUVZKQNHD-MDZDMXLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H60O10 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 30 |
| Npc150327 |
| sorbate80 |
| DSSTox_CID_1175 |
| DSSTox_RID_75992 |
| DSSTox_GSID_21175 |
| SCHEMBL15879 |
| Tox21_303472 |
| NCGC00257261-01 |
| 2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-{2-[(9E)-octadec-9-enoyloxy]ethyl}hexofuranoside |
| CAS-9005-65-6 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6122 | 61.22% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8049 | 80.49% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9453 | 94.53% |
| P-glycoprotein inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7418 | 74.18% |
| CYP2C9 inhibition | - | 0.9150 | 91.50% |
| CYP2C19 inhibition | - | 0.7948 | 79.48% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.4913 | 49.13% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6989 | 69.89% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | + | 0.5346 | 53.46% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.9227 | 92.27% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5738 | 57.38% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.8240 | 82.40% |
| Androgen receptor binding | - | 0.5853 | 58.53% |
| Thyroid receptor binding | - | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | - | 0.8662 | 86.62% |
| Aromatase binding | + | 0.5425 | 54.25% |
| PPAR gamma | + | 0.6241 | 62.41% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6676 | 66.76% |
| Fish aquatic toxicity | + | 0.8078 | 80.78% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.05% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.39% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.15% | 89.76% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.45% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.26% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.95% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.77% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.93% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.53% | 98.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.83% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.47% | 91.19% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.65% | 96.37% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.24% | 92.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.71% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.32% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.16% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.25% | 80.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.15% | 87.16% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.20% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.03% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.69% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.02% | 85.94% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.02% | 92.12% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.79% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.58% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.38% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.32% | 97.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.29% | 96.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.82% | 94.66% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.69% | 91.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.63% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.56% | 97.79% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.52% | 96.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.26% | 85.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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