(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
| Internal ID | 73d67a2c-db8f-44c6-9a00-02def1b23bb6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide |
| SMILES (Canonical) | CC1CCCC(C(=O)N1)NC(=O)C2=CC(C(C(O2)OC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O |
| SMILES (Isomeric) | C[C@@H]1CCC[C@@H](C(=O)N1)NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O |
| InChI | InChI=1S/C24H33N5O12/c1-9-4-3-5-10(20(35)26-9)27-21(36)12-8-11(30)14(32)23(39-12)41-18(19(25)34)17-16(38-2)15(33)22(40-17)29-7-6-13(31)28-24(29)37/h6-11,14-18,22-23,30,32-33H,3-5H2,1-2H3,(H2,25,34)(H,26,35)(H,27,36)(H,28,31,37)/t9-,10+,11+,14+,15-,16+,17+,18-,22-,23-/m1/s1 |
| InChI Key | RVEJXOKUHHMFKS-BPJITGRLSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C24H33N5O12 |
| Molecular Weight | 583.50 g/mol |
| Exact Mass | 583.21257151 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -4.18 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| RS-112997 |
| 254449-20-2 |
| 671575PXYF |
| SQ-997 |
| CHEMBL95027 |
| UNII-671575PXYF |
| A-500359 A |
| (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide |
| alpha-L-Talofuranuronamide, 1-deoxy-5-O-(4-deoxy-N-((3S,7R)-hexahydro-7-methyl-2-oxo-1H-azepin-3-yl)-beta-L-erythro-hex-4-enopyranuronamidosyl)-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-O-methyl- |
| (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxo-azepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/58a6aae0-862d-11ee-8249-e54cdeeccad9.jpg "2D Structure of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7981 | 79.81% |
| Caco-2 | - | 0.8754 | 87.54% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3919 | 39.19% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | + | 0.5883 | 58.83% |
| P-glycoprotein substrate | + | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.5074 | 50.74% |
| CYP2C9 inhibition | - | 0.7124 | 71.24% |
| CYP2C19 inhibition | - | 0.7016 | 70.16% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | - | 0.7953 | 79.53% |
| CYP2C8 inhibition | + | 0.4685 | 46.85% |
| CYP inhibitory promiscuity | - | 0.8512 | 85.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.7756 | 77.56% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5259 | 52.59% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6604 | 66.04% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8123 | 81.23% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.6649 | 66.49% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.6275 | 62.75% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.7425 | 74.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8879 | 88.79% |
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 | 99.27% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.54% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.75% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.13% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.93% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.09% | 94.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.83% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.44% | 88.42% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.22% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.93% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.20% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.65% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.24% | 95.93% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.06% | 80.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.14% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.52% | 94.33% |
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 | 5495616 |
| LOTUS | LTS0173670 |
| wikiData | Q27264050 |