(2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid
| Internal ID | fc8d7756-92ac-4675-8599-54ccbbf0d4c3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O4/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/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25)/b14-13-/t19-/m1/s1 |
| InChI Key | DMZSLKOHRRVYHI-FNDLEWIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-z-hexadec-4-enyl-3-methylidenebutanedioic-acid.jpg "2D Structure of (2R)-2-[(Z)-hexadec-4-enyl]-3-methylidenebutanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.7751 | 77.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7263 | 72.63% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5117 | 51.17% |
| P-glycoprotein inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein substrate | - | 0.8805 | 88.05% |
| CYP3A4 substrate | - | 0.5948 | 59.48% |
| CYP2C9 substrate | + | 0.8206 | 82.06% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| 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 | - | 0.9083 | 90.83% |
| 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 | + | 0.7149 | 71.49% |
| Skin irritation | - | 0.6946 | 69.46% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6933 | 69.33% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | + | 0.4826 | 48.26% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.8457 | 84.57% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | IV | 0.4724 | 47.24% |
| Estrogen receptor binding | + | 0.5842 | 58.42% |
| Androgen receptor binding | - | 0.5577 | 55.77% |
| Thyroid receptor binding | - | 0.5110 | 51.10% |
| Glucocorticoid receptor binding | + | 0.5584 | 55.84% |
| Aromatase binding | - | 0.7222 | 72.22% |
| PPAR gamma | + | 0.8413 | 84.13% |
| Honey bee toxicity | - | 0.9853 | 98.53% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7634 | 76.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.41% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.38% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.84% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.00% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.32% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.31% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.16% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.15% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.95% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.48% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.83% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162985202 |
| LOTUS | LTS0188069 |
| wikiData | Q104985421 |