N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide
| Internal ID | 71e56743-0cf6-4ef5-b653-b1e97fd8dd1d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H43NO4/c1-4-5-12-17-25-20(2)18-22(30-25)15-13-10-8-6-7-9-11-14-16-24(29)23(19-27)26-21(3)28/h18,23,27H,4-17,19H2,1-3H3,(H,26,28)/t23-/m0/s1 |
| InChI Key | XUCVFGSDHXEBNT-QHCPKHFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H43NO4 |
| Molecular Weight | 421.60 g/mol |
| Exact Mass | 421.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 79.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2s-1-hydroxy-13-4-methyl-5-pentylfuran-2-yl-3-oxotridecan-2-ylacetamide.jpg "2D Structure of N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.6953 | 69.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8032 | 80.32% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.6926 | 69.26% |
| P-glycoprotein inhibitior | - | 0.4424 | 44.24% |
| P-glycoprotein substrate | + | 0.5484 | 54.84% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| 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 | - | 0.7074 | 70.74% |
| 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 | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.8310 | 83.10% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3735 | 37.35% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.9045 | 90.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | III | 0.6842 | 68.42% |
| Estrogen receptor binding | + | 0.5851 | 58.51% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | - | 0.5395 | 53.95% |
| Aromatase binding | - | 0.5866 | 58.66% |
| PPAR gamma | + | 0.5426 | 54.26% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6445 | 64.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.78% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.41% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.25% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.39% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.31% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.05% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.44% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.87% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.68% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.77% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.58% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.54% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.52% | 93.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.87% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.87% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.54% | 92.29% |
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 | 11742944 |
| LOTUS | LTS0035261 |
| wikiData | Q105342120 |