(2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[(1S,4R,9aR)-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 | ed6fe24a-6b3e-4513-9562-4270a61d77be |
| 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 | (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[(1S,4R,9aR)-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) | C1CC(N(C1)C(=O)C(CN2CN3C(CC2=O)C(NC(=O)C3CC4=CC=CC=C4)CC5=CC=C(C=C5)O)NC=O)C(=O)NC6CCCN7C6(C(=O)N=C7N)O |
| SMILES (Isomeric) | C1C[C@H](N(C1)C(=O)[C@H](CN2CN3[C@H](CC2=O)[C@@H](NC(=O)[C@H]3CC4=CC=CC=C4)CC5=CC=C(C=C5)O)NC=O)C(=O)N[C@H]6CCCN7[C@@]6(C(=O)N=C7N)O |
| 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)/t25-,26-,27-,28+,29+,30-,37+/m0/s1 |
| InChI Key | FJXRGKNIIBTSSQ-UTGIFCKTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H45N9O8 |
| Molecular Weight | 743.80 g/mol |
| Exact Mass | 743.33910943 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[(1S,4R,9aR)-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/2023/11/3a2d6690-866d-11ee-b571-4b6d2e5f6a29.jpg "2D Structure of (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[(1S,4R,9aR)-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 | + | 0.5906 | 59.06% |
| Caco-2 | - | 0.8683 | 86.83% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4077 | 40.77% |
| OATP2B1 inhibitior | + | 0.5599 | 55.99% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6558 | 65.58% |
| P-glycoprotein inhibitior | + | 0.7754 | 77.54% |
| P-glycoprotein substrate | + | 0.8286 | 82.86% |
| CYP3A4 substrate | + | 0.7314 | 73.14% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.8473 | 84.73% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | - | 0.8683 | 86.83% |
| CYP2C8 inhibition | + | 0.7477 | 74.77% |
| CYP inhibitory promiscuity | - | 0.9790 | 97.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4011 | 40.11% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5091 | 50.91% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.7274 | 72.74% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.6319 | 63.19% |
| Aromatase binding | + | 0.5867 | 58.67% |
| PPAR gamma | + | 0.7423 | 74.23% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4382 | 43.82% |
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 | 99.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.12% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.43% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.26% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.07% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 92.83% | 96.01% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.63% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.29% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.02% | 98.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.49% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.13% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.63% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.62% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.91% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.73% | 90.71% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.58% | 95.48% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.41% | 83.82% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.39% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.38% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10652596 |
| LOTUS | LTS0046964 |
| wikiData | Q104996402 |