Allyl octadecyl oxalate
| Internal ID | ce5623e1-a638-4746-8c85-3314d45b98ce |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 1-O-octadecyl 2-O-prop-2-enyl oxalate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-23(25)22(24)26-20-4-2/h4H,2-3,5-21H2,1H3 |
| InChI Key | JUETYCJINGVUAJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H42O4 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 6.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| Oxalic acid, allyl octadecyl ester |
| 1-O-octadecyl 2-O-prop-2-enyl oxalate |
| CHEBI:84271 |
| oxalic acid allyl octadecyl ester |
| JUETYCJINGVUAJ-UHFFFAOYSA-N |
| DTXSID301016350 |
| octadecyl prop-2-en-1-yl ethanedioate |
| 959312-47-1 |
| Q27157633 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9654 | 96.54% |
| Caco-2 | - | 0.6556 | 65.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6862 | 68.62% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein inhibitior | - | 0.6154 | 61.54% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | - | 0.8757 | 87.57% |
| CYP2C19 inhibition | - | 0.8322 | 83.22% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.7451 | 74.51% |
| CYP2C8 inhibition | - | 0.7405 | 74.05% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7023 | 70.23% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | + | 0.7432 | 74.32% |
| Eye irritation | + | 0.8927 | 89.27% |
| Skin irritation | + | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6583 | 65.83% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7054 | 70.54% |
| skin sensitisation | - | 0.6324 | 63.24% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7864 | 78.64% |
| Acute Oral Toxicity (c) | IV | 0.7512 | 75.12% |
| Estrogen receptor binding | - | 0.5944 | 59.44% |
| Androgen receptor binding | - | 0.5190 | 51.90% |
| Thyroid receptor binding | - | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | - | 0.7766 | 77.66% |
| Aromatase binding | - | 0.7175 | 71.75% |
| PPAR gamma | - | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6865 | 68.65% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 94.76% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.30% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.64% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.34% | 85.94% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.48% | 90.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.02% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.96% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.04% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.73% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.64% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.52% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.65% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
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 | 6420237 |
| LOTUS | LTS0188102 |
| wikiData | Q27157633 |