11-(3,4-Dimethyl-5-pentyl-2-furyl)-dodecanoic acid, methyl ester
| Internal ID | 06d7625e-3360-4aa5-a279-a079ed33b52f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate |
| SMILES (Canonical) | CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC)C)C |
| SMILES (Isomeric) | CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC)C)C |
| InChI | InChI=1S/C23H40O3/c1-5-6-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-8-10-12-15-18-23(24)25-4/h5-18H2,1-4H3 |
| InChI Key | RFRVAUMNCAWBEI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H40O3 |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| Methyl 11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoate # |
| methyl 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoate |
| 11-(3,4-Dimethyl-5-pentyl-2-furyl)-dodecanoic acid, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6908 | 69.08% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5959 | 59.59% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8526 | 85.26% |
| P-glycoprotein inhibitior | - | 0.5456 | 54.56% |
| P-glycoprotein substrate | - | 0.7467 | 74.67% |
| CYP3A4 substrate | - | 0.5311 | 53.11% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.8513 | 85.13% |
| CYP2C9 inhibition | - | 0.6937 | 69.37% |
| CYP2C19 inhibition | - | 0.6081 | 60.81% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.5781 | 57.81% |
| CYP2C8 inhibition | - | 0.6844 | 68.44% |
| CYP inhibitory promiscuity | - | 0.6183 | 61.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9345 | 93.45% |
| Eye irritation | + | 0.7158 | 71.58% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7946 | 79.46% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5859 | 58.59% |
| skin sensitisation | - | 0.7070 | 70.70% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5479 | 54.79% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.5895 | 58.95% |
| Estrogen receptor binding | - | 0.5744 | 57.44% |
| Androgen receptor binding | - | 0.5840 | 58.40% |
| Thyroid receptor binding | - | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | - | 0.6397 | 63.97% |
| Aromatase binding | - | 0.5723 | 57.23% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8439 | 84.39% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 | 96.70% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.00% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.72% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.37% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.69% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.61% | 94.33% |
| CHEMBL240 | Q12809 | HERG | 84.41% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.78% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.92% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.73% | 96.00% |
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 | 601819 |
| LOTUS | LTS0133327 |
| wikiData | Q105235569 |