(E)-N-[(3R,4R,7R,10E)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide
| Internal ID | 1ba64fad-ca57-4a57-a170-5116be628be0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (E)-N-[(3R,4R,7R,10E)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35N3O4/c1-5-20(4)25-28(34)30-18-17-22-11-14-23(15-12-22)36-27(19(2)3)26(29(35)32-25)31-24(33)16-13-21-9-7-6-8-10-21/h6-20,25-27H,5H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)/b16-13+,18-17+/t20-,25+,26+,27+/m0/s1 |
| InChI Key | WVYPBVOSAZSUAV-DNEIJQSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H35N3O4 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.26275661 g/mol |
| Topological Polar Surface Area (TPSA) | 96.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (E)-N-[(3R,4R,7R,10E)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/1b695c00-8646-11ee-8796-3b3f4cb72f84.jpg "2D Structure of (E)-N-[(3R,4R,7R,10E)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | - | 0.6961 | 69.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5010 | 50.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.8437 | 84.37% |
| P-glycoprotein substrate | + | 0.5982 | 59.82% |
| CYP3A4 substrate | + | 0.5948 | 59.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | + | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8661 | 86.61% |
| CYP1A2 inhibition | - | 0.7313 | 73.13% |
| CYP2C8 inhibition | + | 0.6519 | 65.19% |
| CYP inhibitory promiscuity | + | 0.6124 | 61.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8154 | 81.54% |
| Carcinogenicity (trinary) | Non-required | 0.5511 | 55.11% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.8156 | 81.56% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9059 | 90.59% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6060 | 60.60% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.6647 | 66.47% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | - | 0.5353 | 53.53% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.8310 | 83.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.77% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.23% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.34% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.38% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.73% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 154497424 |
| LOTUS | LTS0179422 |
| wikiData | Q105313873 |