N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[4-benzyl-1-[(4-hydroxyphenyl)methyl]-3,8-dioxo-1,2,4,6,9,9a-hexahydropyrazino[1,2-c]pyrimidin-7-yl]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
| Internal ID | d4ad3a48-806d-49f3-9528-011f3781d195 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[4-benzyl-1-[(4-hydroxyphenyl)methyl]-3,8-dioxo-1,2,4,6,9,9a-hexahydropyrazino[1,2-c]pyrimidin-7-yl]-2-formamidopropanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H45N9O8/c38-36-42-35(53)37(54)30(9-5-15-46(36)37)41-32(50)27-8-4-14-44(27)34(52)26(39-20-47)19-43-21-45-28(18-31(43)49)25(16-23-10-12-24(48)13-11-23)40-33(51)29(45)17-22-6-2-1-3-7-22/h1-3,6-7,10-13,20,25-30,48,54H,4-5,8-9,14-19,21H2,(H,39,47)(H,40,51)(H,41,50)(H2,38,42,53) |
| InChI Key | FJXRGKNIIBTSSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H45N9O8 |
| Molecular Weight | 743.80 g/mol |
| Exact Mass | 743.33910943 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[4-benzyl-1-[(4-hydroxyphenyl)methyl]-3,8-dioxo-1,2,4,6,9,9a-hexahydropyrazino[1,2-c]pyrimidin-7-yl]-2-formamidopropanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/345ae4e0-8719-11ee-a403-3f96e9a7d27b.jpg "2D Structure of N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[4-benzyl-1-[(4-hydroxyphenyl)methyl]-3,8-dioxo-1,2,4,6,9,9a-hexahydropyrazino[1,2-c]pyrimidin-7-yl]-2-formamidopropanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5461 | 54.61% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5064 | 50.64% |
| OATP2B1 inhibitior | + | 0.5611 | 56.11% |
| OATP1B1 inhibitior | + | 0.8106 | 81.06% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8441 | 84.41% |
| P-glycoprotein inhibitior | + | 0.7736 | 77.36% |
| P-glycoprotein substrate | + | 0.8114 | 81.14% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.7849 | 78.49% |
| CYP3A4 inhibition | - | 0.8117 | 81.17% |
| CYP2C9 inhibition | - | 0.8768 | 87.68% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.8297 | 82.97% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | + | 0.7409 | 74.09% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.7464 | 74.64% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5522 | 55.22% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5126 | 51.26% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4937 | 49.37% |
| Acute Oral Toxicity (c) | III | 0.5868 | 58.68% |
| Estrogen receptor binding | + | 0.8325 | 83.25% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.5810 | 58.10% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | + | 0.5800 | 58.00% |
| PPAR gamma | + | 0.7311 | 73.11% |
| Honey bee toxicity | - | 0.6862 | 68.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6552 | 65.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.52% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.73% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.56% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 93.65% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.50% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.34% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.88% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.27% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.73% | 93.40% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.88% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.77% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.68% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.68% | 92.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.95% | 95.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.94% | 98.24% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.67% | 95.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.55% | 98.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.31% | 94.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.86% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.10% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.05% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.73% | 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 | 162843949 |
| LOTUS | LTS0059861 |
| wikiData | Q104996401 |