[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate
| Internal ID | 0a0d7f53-24cb-4e97-8fb4-7c028bacfc6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](COC(=O)[C@@H]1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C |
| InChI | InChI=1S/C27H32N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h6-12,15-16,18-19,23,30H,5,13-14H2,1-4H3,(H,29,31)/t15-,16+,18-,19+,23+/m1/s1 |
| InChI Key | GIOFZQIXBXPMAB-YWXANTLCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32N2O9 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fe49ee90-8558-11ee-b579-33bcf9700906.jpg "2D Structure of [(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7056 | 70.56% |
| Caco-2 | - | 0.7086 | 70.86% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.8287 | 82.87% |
| P-glycoprotein substrate | + | 0.7244 | 72.44% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | + | 0.5336 | 53.36% |
| CYP2C9 inhibition | - | 0.5878 | 58.78% |
| CYP2C19 inhibition | - | 0.8121 | 81.21% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.6584 | 65.84% |
| CYP2C8 inhibition | + | 0.6646 | 66.46% |
| CYP inhibitory promiscuity | + | 0.5341 | 53.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9270 | 92.70% |
| Acute Oral Toxicity (c) | III | 0.6613 | 66.13% |
| Estrogen receptor binding | + | 0.7190 | 71.90% |
| Androgen receptor binding | + | 0.7054 | 70.54% |
| Thyroid receptor binding | + | 0.6422 | 64.22% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | - | 0.5320 | 53.20% |
| PPAR gamma | + | 0.6958 | 69.58% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.7204 | 72.04% |
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 | 98.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.16% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.15% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.60% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.34% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.97% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.00% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163011538 |
| LOTUS | LTS0262849 |
| wikiData | Q105009119 |