MC-KynR
| Internal ID | d29affdc-14af-40dd-b2cd-07015611981c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H73N11O13/c1-28(25-29(2)42(77-8)26-34-15-10-9-11-16-34)20-21-37-30(3)45(67)61-39(51(73)74)22-23-43(66)64(7)33(6)48(70)58-32(5)47(69)62-40(27-41(65)35-17-12-13-18-36(35)54)50(72)63-44(52(75)76)31(4)46(68)60-38(49(71)59-37)19-14-24-57-53(55)56/h9-13,15-18,20-21,25,29-32,37-40,42,44H,6,14,19,22-24,26-27,54H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,42-,44+/m0/s1 |
| InChI Key | UGTOBXTXSTVUSN-UKFGIZBISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C53H73N11O13 |
| Molecular Weight | 1072.20 g/mol |
| Exact Mass | 1071.53893143 g/mol |
| Topological Polar Surface Area (TPSA) | 386.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| DTXSID601334664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7681 | 76.81% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6136 | 61.36% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8619 | 86.19% |
| CYP3A4 substrate | + | 0.7420 | 74.20% |
| CYP2C9 substrate | + | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.5920 | 59.20% |
| CYP2C9 inhibition | - | 0.7353 | 73.53% |
| CYP2C19 inhibition | - | 0.7274 | 72.74% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.7629 | 76.29% |
| CYP2C8 inhibition | + | 0.8028 | 80.28% |
| CYP inhibitory promiscuity | - | 0.9038 | 90.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7337 | 73.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5389 | 53.89% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | I | 0.4349 | 43.49% |
| Estrogen receptor binding | + | 0.7293 | 72.93% |
| Androgen receptor binding | + | 0.7493 | 74.93% |
| Thyroid receptor binding | + | 0.6734 | 67.34% |
| Glucocorticoid receptor binding | + | 0.6822 | 68.22% |
| Aromatase binding | + | 0.6631 | 66.31% |
| PPAR gamma | + | 0.7890 | 78.90% |
| Honey bee toxicity | - | 0.6533 | 65.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.59% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.44% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.63% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.61% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.13% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.98% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.21% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.78% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.56% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.43% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.17% | 97.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.16% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.90% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.07% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683827 |
| LOTUS | LTS0214501 |
| wikiData | Q104246717 |