2-[(2-Amino-3-hydroxypropanoyl)amino]-3-[5-(4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
| Internal ID | 53a02335-bbef-4483-bc5a-c401ac53ea15 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[(2-amino-3-hydroxypropanoyl)amino]-3-[5-(4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N6O9S/c1-21-6(19-15(18)30)2-3-22(16(21)31)13-10(26)9(25)11(32-13)8(24)7(14(28)29)20-12(27)5(17)4-23/h2-3,5,7-11,13,23-26H,4,17H2,1H3,(H2,18,30)(H,20,27)(H,28,29) |
| InChI Key | NGJDTPRGDCKRHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24N6O9S |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.13254754 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | -6.70 |
| Atomic LogP (AlogP) | -5.25 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[(2-Amino-3-hydroxypropanoyl)amino]-3-[5-(4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84f225b0-85c8-11ee-94b1-4388d9758331.jpg "2D Structure of 2-[(2-Amino-3-hydroxypropanoyl)amino]-3-[5-(4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5565 | 55.65% |
| Caco-2 | - | 0.8667 | 86.67% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4740 | 47.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7835 | 78.35% |
| P-glycoprotein inhibitior | - | 0.6085 | 60.85% |
| P-glycoprotein substrate | + | 0.6142 | 61.42% |
| CYP3A4 substrate | + | 0.6187 | 61.87% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.9597 | 95.97% |
| CYP2C9 inhibition | - | 0.8420 | 84.20% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.8127 | 81.27% |
| CYP2C8 inhibition | - | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6463 | 64.63% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8645 | 86.45% |
| Acute Oral Toxicity (c) | III | 0.6394 | 63.94% |
| Estrogen receptor binding | - | 0.4836 | 48.36% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.5905 | 59.05% |
| Aromatase binding | + | 0.5633 | 56.33% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6684 | 66.84% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.72% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.72% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.71% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.49% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.22% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.32% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.66% | 80.71% |
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 | 163001421 |
| LOTUS | LTS0120413 |
| wikiData | Q104172486 |