Semiplenamide C
| Internal ID | 760aac26-6903-4c0d-a3bd-03666970363e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E)-N-[(2S)-1-hydroxypropan-2-yl]-2-methylhexadec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)20(23)21-19(3)17-22/h16,19,22H,4-15,17H2,1-3H3,(H,21,23)/b18-16+/t19-/m0/s1 |
| InChI Key | YATFRALIAPYFQO-YMIFCHIISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H39NO2 |
| Molecular Weight | 325.50 g/mol |
| Exact Mass | 325.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| CHEMBL453231 |
| DTXSID301319544 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6023 | 60.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5773 | 57.73% |
| P-glycoprotein inhibitior | - | 0.7687 | 76.87% |
| P-glycoprotein substrate | - | 0.7443 | 74.43% |
| CYP3A4 substrate | - | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.7685 | 76.85% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.7664 | 76.64% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | - | 0.9660 | 96.60% |
| CYP inhibitory promiscuity | - | 0.7250 | 72.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9104 | 91.04% |
| Eye irritation | - | 0.6680 | 66.80% |
| Skin irritation | - | 0.6979 | 69.79% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7268 | 72.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5363 | 53.63% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7026 | 70.26% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | - | 0.7402 | 74.02% |
| Androgen receptor binding | - | 0.7341 | 73.41% |
| Thyroid receptor binding | + | 0.7165 | 71.65% |
| Glucocorticoid receptor binding | - | 0.6685 | 66.85% |
| Aromatase binding | - | 0.6388 | 63.88% |
| PPAR gamma | + | 0.6387 | 63.87% |
| Honey bee toxicity | - | 0.9814 | 98.14% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.8063 | 80.63% |
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 | 97.12% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.33% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.47% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.90% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.08% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.43% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.80% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.29% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.82% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.77% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.12% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.13% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.50% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.50% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.22% | 95.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.50% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.31% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.34% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.04% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.83% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.54% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.35% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.05% | 92.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.10% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.85% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.15% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11347939 |
| LOTUS | LTS0032462 |
| wikiData | Q77510073 |