N-[1-(10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl]formamide
| Internal ID | c0bb9069-37ab-4eaa-aa95-fc88ea730c8a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[1-(10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38N4O6/c1-6-16(3)22-25(33)28-12-10-18-14-19(8-9-20(18)36-5)37-21-11-13-31(24(21)26(34)30-22)27(35)23(29-15-32)17(4)7-2/h8-10,12,14-17,21-24H,6-7,11,13H2,1-5H3,(H,28,33)(H,29,32)(H,30,34) |
| InChI Key | SICJMNVMLARZFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38N4O6 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[1-(10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/5bdd62a0-8584-11ee-8ad8-7b034b6df8aa.jpg "2D Structure of N-[1-(10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8931 | 89.31% |
| Caco-2 | - | 0.7110 | 71.10% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7544 | 75.44% |
| BSEP inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | + | 0.8667 | 86.67% |
| P-glycoprotein substrate | + | 0.7887 | 78.87% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | + | 0.5434 | 54.34% |
| CYP2C9 inhibition | - | 0.8601 | 86.01% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | - | 0.7805 | 78.05% |
| CYP2C8 inhibition | + | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5934 | 59.34% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.7980 | 79.80% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6850 | 68.50% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.7272 | 72.72% |
| Androgen receptor binding | + | 0.5672 | 56.72% |
| Thyroid receptor binding | + | 0.6178 | 61.78% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.5481 | 54.81% |
| PPAR gamma | + | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7926 | 79.26% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.07% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.07% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.45% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.11% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.84% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.50% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.13% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.32% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.95% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.67% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.64% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.52% | 90.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.08% | 90.24% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.04% | 94.00% |
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 | 162926192 |
| LOTUS | LTS0271688 |
| wikiData | Q105253620 |