Xenematide
| Internal ID | 8b495c7c-fc61-41d3-bf66-c0ca85f93bfd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[(2R,3S)-6,9-bis(1H-indol-3-ylmethyl)-2-methyl-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)O1)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)NC(=O)CC6=CC=CC=C6 |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)NC(C(=O)NC(C(=O)NCCC(=O)O1)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)NC(=O)CC6=CC=CC=C6 |
| InChI | InChI=1S/C37H38N6O6/c1-22-34(43-32(44)17-23-9-3-2-4-10-23)37(48)42-31(19-25-21-40-29-14-8-6-12-27(25)29)36(47)41-30(35(46)38-16-15-33(45)49-22)18-24-20-39-28-13-7-5-11-26(24)28/h2-14,20-22,30-31,34,39-40H,15-19H2,1H3,(H,38,46)(H,41,47)(H,42,48)(H,43,44)/t22-,30?,31?,34+/m1/s1 |
| InChI Key | OHLKJNUNPSYJEE-RWBJUYEISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H38N6O6 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.28528295 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| N-[(2R,3S)-6,9-bis(1H-indol-3-ylmethyl)-2-methyl-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8357 | 83.57% |
| Caco-2 | - | 0.8881 | 88.81% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | + | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9884 | 98.84% |
| P-glycoprotein inhibitior | + | 0.8591 | 85.91% |
| P-glycoprotein substrate | + | 0.6565 | 65.65% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.7267 | 72.67% |
| CYP2C9 inhibition | - | 0.7908 | 79.08% |
| CYP2C19 inhibition | - | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.8136 | 81.36% |
| CYP2C8 inhibition | - | 0.6044 | 60.44% |
| CYP inhibitory promiscuity | - | 0.5462 | 54.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.8085 | 80.85% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7910 | 79.10% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7539 | 75.39% |
| Acute Oral Toxicity (c) | III | 0.6012 | 60.12% |
| Estrogen receptor binding | + | 0.7677 | 76.77% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.5885 | 58.85% |
| Glucocorticoid receptor binding | + | 0.6713 | 67.13% |
| Aromatase binding | - | 0.6023 | 60.23% |
| PPAR gamma | + | 0.7814 | 78.14% |
| Honey bee toxicity | - | 0.8666 | 86.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4185 | 41.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.42% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.59% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.73% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.42% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.44% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.36% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.06% | 88.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.88% | 96.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.46% | 92.67% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.21% | 98.57% |
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 | 24900170 |
| LOTUS | LTS0098016 |
| wikiData | Q105192136 |