Xenortide D
| Internal ID | d068ac2d-7aab-46d2-b766-aeb3a023178a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34N4O2/c1-18(2)24(27-3)26(32)30(4)23(16-19-10-6-5-7-11-19)25(31)28-15-14-20-17-29-22-13-9-8-12-21(20)22/h5-13,17-18,23-24,27,29H,14-16H2,1-4H3,(H,28,31)/t23-,24-/m0/s1 |
| InChI Key | JWACXIROMWTVRE-ZEQRLZLVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34N4O2 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26817634 g/mol |
| Topological Polar Surface Area (TPSA) | 77.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| Xenortide D |
| mV-mF-TRA |
| CHEMBL3327050 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.5824 | 58.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6202 | 62.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8032 | 80.32% |
| OCT2 inhibitior | - | 0.5213 | 52.13% |
| BSEP inhibitior | + | 0.9698 | 96.98% |
| P-glycoprotein inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein substrate | + | 0.8155 | 81.55% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7125 | 71.25% |
| CYP3A4 inhibition | + | 0.5735 | 57.35% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | + | 0.7118 | 71.18% |
| CYP2D6 inhibition | - | 0.8309 | 83.09% |
| CYP1A2 inhibition | - | 0.6180 | 61.80% |
| CYP2C8 inhibition | - | 0.7060 | 70.60% |
| CYP inhibitory promiscuity | + | 0.6819 | 68.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6989 | 69.89% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9928 | 99.28% |
| Skin irritation | - | 0.8109 | 81.09% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9303 | 93.03% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.7041 | 70.41% |
| skin sensitisation | - | 0.9065 | 90.65% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8709 | 87.09% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | - | 0.4899 | 48.99% |
| Androgen receptor binding | + | 0.5237 | 52.37% |
| Thyroid receptor binding | + | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | - | 0.5499 | 54.99% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4395 | 43.95% |
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 | 99.76% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.18% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.56% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.41% | 93.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.55% | 89.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.42% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.45% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.71% | 90.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.31% | 95.48% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.20% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.66% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.89% | 88.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.04% | 90.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.00% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 82.82% | 90.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.71% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.24% | 96.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.04% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.93% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102585017 |
| LOTUS | LTS0185267 |
| wikiData | Q77573736 |