Erucic Acid
| Internal ID | 0a3a8c92-7dec-4931-a3d1-3e328ed5e149 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (Z)-docos-13-enoic acid |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- |
| InChI Key | DPUOLQHDNGRHBS-KTKRTIGZSA-N |
| Popularity | 3,505 references in papers |
| Molecular Formula | C22H42O2 |
| Molecular Weight | 338.60 g/mol |
| Exact Mass | 338.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| (Z)-Docos-13-enoic acid |
| 112-86-7 |
| cis-13-Docosenoic acid |
| 13-Docosenoic acid, (Z)- |
| 13-cis-Docosenoic acid |
| Hystrene 2290 |
| 13Z-docosenoic acid |
| Prifrac 2990 |
| cis-erucic acid |
| Z-13-Docosenoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.5182 | 51.82% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.5465 | 54.65% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | - | 0.3622 | 36.22% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5855 | 58.55% |
| P-glycoprotein inhibitior | - | 0.7459 | 74.59% |
| P-glycoprotein substrate | - | 0.9649 | 96.49% |
| CYP3A4 substrate | - | 0.6902 | 69.02% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.9501 | 95.01% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6450 | 64.50% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4361 | 43.61% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7866 | 78.66% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7161 | 71.61% |
| Acute Oral Toxicity (c) | IV | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.5916 | 59.16% |
| Androgen receptor binding | - | 0.8205 | 82.05% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | - | 0.6622 | 66.22% |
| Aromatase binding | - | 0.7186 | 71.86% |
| PPAR gamma | + | 0.8707 | 87.07% |
| Honey bee toxicity | - | 0.9960 | 99.60% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha |
600 nM 30000 nM |
IC50 IC50 |
via Super-PRED
DOI: 10.1007/s00044-012-0285-6 |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta |
30000 nM |
IC50 |
DOI: 10.1007/s00044-012-0285-6
|
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma |
30000 nM |
IC50 |
DOI: 10.1007/s00044-012-0285-6
|
| CHEMBL2219 | P35236 | Protein-tyrosine phosphatase LC-PTP |
801 nM |
IC50 |
via Super-PRED
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
44668.4 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.16% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.14% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.36% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.24% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.84% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.86% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.06% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 5281116 |
| NPASS | NPC290563 |
| ChEMBL | CHEMBL1173380 |
| LOTUS | LTS0252257 |
| wikiData | Q413531 |