methyl 2-[5-[(8R)-8-(3-oxopropyl)dodecyl]furan-2-yl]acetate
| Internal ID | aebf92b9-6c40-4d4f-a0c2-bd411dea5056 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | methyl 2-[5-[(8R)-8-(3-oxopropyl)dodecyl]furan-2-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-3-4-11-19(13-10-17-23)12-8-6-5-7-9-14-20-15-16-21(26-20)18-22(24)25-2/h15-17,19H,3-14,18H2,1-2H3/t19-/m1/s1 |
| InChI Key | CZTVQWDSMYFZBS-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of methyl 2-[5-[(8R)-8-(3-oxopropyl)dodecyl]furan-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-5-8r-8-3-oxopropyldodecylfuran-2-ylacetate.jpg "2D Structure of methyl 2-[5-[(8R)-8-(3-oxopropyl)dodecyl]furan-2-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6626 | 66.26% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7990 | 79.90% |
| P-glycoprotein inhibitior | + | 0.6590 | 65.90% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.8788 | 87.88% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.5624 | 56.24% |
| CYP2C8 inhibition | - | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.7692 | 76.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.8530 | 85.30% |
| Eye irritation | - | 0.6145 | 61.45% |
| Skin irritation | - | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8494 | 84.94% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.9249 | 92.49% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5859 | 58.59% |
| Acute Oral Toxicity (c) | III | 0.6811 | 68.11% |
| Estrogen receptor binding | + | 0.6844 | 68.44% |
| Androgen receptor binding | - | 0.5948 | 59.48% |
| Thyroid receptor binding | - | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | - | 0.4799 | 47.99% |
| Aromatase binding | - | 0.7295 | 72.95% |
| PPAR gamma | + | 0.5914 | 59.14% |
| Honey bee toxicity | - | 0.9517 | 95.17% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.64% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.12% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.75% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.82% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.91% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.30% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.96% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.15% | 93.31% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.03% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.37% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.85% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.80% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.26% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.76% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162911471 |
| LOTUS | LTS0246862 |
| wikiData | Q104973145 |