Tetracosanoyl octadecanoate
| Internal ID | ff5d76f3-5219-4a14-a881-107b84b586ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | octadecanoyl tetracosanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-42(44)45-41(43)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3 |
| InChI Key | CFWUIAKTVNPVSR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H82O3 |
| Molecular Weight | 635.10 g/mol |
| Exact Mass | 634.62639647 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 20.00 |
| Atomic LogP (AlogP) | 14.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 38 |
| SCHEMBL8746427 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7020 | 70.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8404 | 84.04% |
| P-glycoprotein inhibitior | - | 0.4292 | 42.92% |
| P-glycoprotein substrate | - | 0.9419 | 94.19% |
| CYP3A4 substrate | - | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.9504 | 95.04% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.6901 | 69.01% |
| CYP2C8 inhibition | - | 0.9304 | 93.04% |
| CYP inhibitory promiscuity | - | 0.9082 | 90.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6123 | 61.23% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | + | 0.9828 | 98.28% |
| Eye irritation | + | 0.8757 | 87.57% |
| Skin irritation | - | 0.7638 | 76.38% |
| Skin corrosion | - | 0.6209 | 62.09% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6797 | 67.97% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5982 | 59.82% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 0.9465 | 94.65% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5346 | 53.46% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.5328 | 53.28% |
| Androgen receptor binding | - | 0.8391 | 83.91% |
| Thyroid receptor binding | - | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | - | 0.4709 | 47.09% |
| Aromatase binding | - | 0.7425 | 74.25% |
| PPAR gamma | + | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.9918 | 99.18% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8223 | 82.23% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 96.43% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.77% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.45% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.72% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.63% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.73% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.33% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.72% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 88358956 |
| LOTUS | LTS0268365 |
| wikiData | Q105102481 |