N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
| Internal ID | 2ba27238-27e2-4591-9e68-7f99d4a87577 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H45NO4/c1-5-6-13-17-25-20(2)21(3)26(31-25)18-15-12-10-8-7-9-11-14-16-24(30)23(19-28)27-22(4)29/h23,28H,5-19H2,1-4H3,(H,27,29) |
| InChI Key | XEIDOOQMCAXMJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H45NO4 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 79.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-13-34-dimethyl-5-pentylfuran-2-yl-1-hydroxy-3-oxotridecan-2-ylacetamide.jpg "2D Structure of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.6598 | 65.98% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8032 | 80.32% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.5866 | 58.66% |
| P-glycoprotein inhibitior | - | 0.4297 | 42.97% |
| P-glycoprotein substrate | + | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.5354 | 53.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8277 | 82.77% |
| CYP3A4 inhibition | + | 0.5123 | 51.23% |
| CYP2C9 inhibition | - | 0.8298 | 82.98% |
| CYP2C19 inhibition | - | 0.7928 | 79.28% |
| CYP2D6 inhibition | - | 0.8163 | 81.63% |
| CYP1A2 inhibition | - | 0.7540 | 75.40% |
| CYP2C8 inhibition | - | 0.8521 | 85.21% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8304 | 83.04% |
| Skin irritation | - | 0.8310 | 83.10% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3775 | 37.75% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5643 | 56.43% |
| skin sensitisation | - | 0.9045 | 90.45% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4497 | 44.97% |
| Acute Oral Toxicity (c) | III | 0.6842 | 68.42% |
| Estrogen receptor binding | - | 0.4898 | 48.98% |
| Androgen receptor binding | - | 0.5312 | 53.12% |
| Thyroid receptor binding | - | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | - | 0.5440 | 54.40% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.5935 | 59.35% |
| Honey bee toxicity | - | 0.9594 | 95.94% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6845 | 68.45% |
| Fish aquatic toxicity | + | 0.8392 | 83.92% |
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 | 97.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.66% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.59% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.53% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.54% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.06% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.73% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.02% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.46% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.40% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.30% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.74% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.41% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.84% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.56% | 94.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.47% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.82% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.34% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85081747 |
| LOTUS | LTS0190187 |
| wikiData | Q105326358 |