xenortide C
| Internal ID | 3178a297-5e8d-48e3-88de-3ee9843ed67f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33N3O2/c1-18(2)22(25-3)24(29)27(4)21(17-20-13-9-6-10-14-20)23(28)26-16-15-19-11-7-5-8-12-19/h5-14,18,21-22,25H,15-17H2,1-4H3,(H,26,28)/t21-,22-/m0/s1 |
| InChI Key | MXXFZXJSHIUFOL-VXKWHMMOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H33N3O2 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.25727730 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| (S)-N,3-dimethyl-2-(methylamino)-N-((S)-1-oxo-1-(phenethylamino)-3-phenylpropan-2-yl)butanamide |
| mV-mF-PEA |
| CHEMBL3327049 |
| SCHEMBL29886285 |
| CHEBI:221177 |
| (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.7307 | 73.07% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6318 | 63.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5713 | 57.13% |
| BSEP inhibitior | + | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein substrate | + | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.5396 | 53.96% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7140 | 71.40% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.5056 | 50.56% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | - | 0.7985 | 79.85% |
| CYP inhibitory promiscuity | - | 0.7936 | 79.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9954 | 99.54% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8828 | 88.28% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5348 | 53.48% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | III | 0.7026 | 70.26% |
| Estrogen receptor binding | - | 0.5704 | 57.04% |
| Androgen receptor binding | + | 0.5712 | 57.12% |
| Thyroid receptor binding | - | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6411 | 64.11% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7307 | 73.07% |
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 | 99.70% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.89% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.86% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.62% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.18% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.38% | 96.37% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.88% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.66% | 97.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 84.43% | 90.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.42% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.00% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.88% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.13% | 97.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
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 | 102585016 |
| LOTUS | LTS0115376 |
| wikiData | Q105303599 |