(R)-3-hexadecylitaconic acid
| Internal ID | e24b3494-574d-43b9-b5e3-b1e1f5718923 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2R)-2-hexadecyl-3-methylidenebutanedioic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC(C(=C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC[C@H](C(=C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h19H,2-17H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1 |
| InChI Key | GFBJXFMJWQHQJC-LJQANCHMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H38O4 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| (R)-3-hexadecylitaconic acid |
| 1-nonadecene-2,3R-dicarboxylic acid |
| CHEBI:184466 |
| LMFA01170125 |
| (2R)-2-hexadecyl-3-methylidenebutanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.7199 | 71.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7263 | 72.63% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8681 | 86.81% |
| P-glycoprotein inhibitior | - | 0.7418 | 74.18% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | - | 0.6435 | 64.35% |
| CYP2C9 substrate | + | 0.8295 | 82.95% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.8600 | 86.00% |
| CYP2C9 inhibition | - | 0.8711 | 87.11% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.7039 | 70.39% |
| CYP2C8 inhibition | - | 0.9551 | 95.51% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7358 | 73.58% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.7181 | 71.81% |
| Eye irritation | + | 0.8609 | 86.09% |
| Skin irritation | - | 0.6946 | 69.46% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4774 | 47.74% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | + | 0.4826 | 48.26% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8457 | 84.57% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.4724 | 47.24% |
| Estrogen receptor binding | - | 0.4832 | 48.32% |
| Androgen receptor binding | - | 0.6251 | 62.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5072 | 50.72% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | + | 0.7792 | 77.92% |
| Honey bee toxicity | - | 0.9911 | 99.11% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6075 | 60.75% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.41% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.99% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.97% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.83% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.86% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.07% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.71% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.95% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.14% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52921867 |
| LOTUS | LTS0017726 |
| wikiData | Q105007467 |