Xenematide G
| Internal ID | 8c9ab1dc-05ec-44ae-aaa1-8de1f1176a8f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[(2R,3S,6S,9R)-9-(1H-indol-3-ylmethyl)-2-methyl-4,7,10,14-tetraoxo-6-pentyl-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide |
| SMILES (Canonical) | CCCCCC1C(=O)NC(C(=O)NCCC(=O)OC(C(C(=O)N1)NC(=O)CC2=CC=CC=C2)C)CC3=CNC4=CC=CC=C43 |
| SMILES (Isomeric) | CCCCC[C@H]1C(=O)N[C@@H](C(=O)NCCC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)CC2=CC=CC=C2)C)CC3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C33H41N5O6/c1-3-4-6-15-26-32(42)37-27(19-23-20-35-25-14-10-9-13-24(23)25)31(41)34-17-16-29(40)44-21(2)30(33(43)36-26)38-28(39)18-22-11-7-5-8-12-22/h5,7-14,20-21,26-27,30,35H,3-4,6,15-19H2,1-2H3,(H,34,41)(H,36,43)(H,37,42)(H,38,39)/t21-,26+,27-,30+/m1/s1 |
| InChI Key | HOELLZWBKZWCAI-DDCZRDCQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H41N5O6 |
| Molecular Weight | 603.70 g/mol |
| Exact Mass | 603.30568404 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | - | 0.8855 | 88.55% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.8569 | 85.69% |
| P-glycoprotein substrate | + | 0.7861 | 78.61% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.5952 | 59.52% |
| CYP2C9 inhibition | - | 0.8670 | 86.70% |
| CYP2C19 inhibition | - | 0.7812 | 78.12% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | + | 0.5646 | 56.46% |
| CYP inhibitory promiscuity | - | 0.6395 | 63.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6352 | 63.52% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6935 | 69.35% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6909 | 69.09% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.5909 | 59.09% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.6479 | 64.79% |
| Aromatase binding | - | 0.5782 | 57.82% |
| PPAR gamma | + | 0.7651 | 76.51% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9619 | 96.19% |
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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.10% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.60% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.70% | 99.23% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.02% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.34% | 98.59% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 89.33% | 99.52% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.37% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.85% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.29% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.14% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.37% | 94.73% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.07% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.91% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.11% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.05% | 98.75% |
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 | 145720710 |
| LOTUS | LTS0081532 |
| wikiData | Q105031228 |