Nevaltophin C
| Internal ID | ced2a2fa-dc2f-47d7-ae5b-77bcd0a3e5c3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]-N-(2-phenylethyl)butanamide |
| SMILES (Canonical) | CC(C)C(C(=O)NCCC1=CC=CC=C1)NC(=O)C(=O)C(C)C |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)NCCC1=CC=CC=C1)NC(=O)C(=O)C(C)C |
| InChI | InChI=1S/C18H26N2O3/c1-12(2)15(20-18(23)16(21)13(3)4)17(22)19-11-10-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,22)(H,20,23)/t15-/m0/s1 |
| InChI Key | KSTRUJQGGSFPCI-HNNXBMFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H26N2O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]-N-(2-phenylethyl)butanamide |
| (2S)-3-methyl-2-((3-methyl-2-oxobutanoyl)amino)-N-(2-phenylethyl)butanamide |
| RefChem:165606 |
| CHEBI:218891 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9401 | 94.01% |
| Caco-2 | + | 0.6971 | 69.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4497 | 44.97% |
| P-glycoprotein inhibitior | - | 0.5576 | 55.76% |
| P-glycoprotein substrate | + | 0.7523 | 75.23% |
| CYP3A4 substrate | - | 0.5396 | 53.96% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.7735 | 77.35% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.5698 | 56.98% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | - | 0.8495 | 84.95% |
| CYP inhibitory promiscuity | - | 0.7537 | 75.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.7417 | 74.17% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7623 | 76.23% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5757 | 57.57% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6863 | 68.63% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5925 | 59.25% |
| Acute Oral Toxicity (c) | III | 0.7150 | 71.50% |
| Estrogen receptor binding | - | 0.6840 | 68.40% |
| Androgen receptor binding | - | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | - | 0.4927 | 49.27% |
| Aromatase binding | - | 0.6678 | 66.78% |
| PPAR gamma | - | 0.7362 | 73.62% |
| Honey bee toxicity | - | 0.9664 | 96.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8331 | 83.31% |
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 | 99.33% | 98.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 95.42% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 93.98% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.59% | 93.67% |
| CHEMBL3308 | P55212 | Caspase-6 | 88.32% | 97.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.30% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 87.90% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.83% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.73% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.53% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.84% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.98% | 97.06% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.65% | 90.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.42% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.34% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132509310 |
| LOTUS | LTS0178368 |
| wikiData | Q105145589 |