(2S,3S,6R)-3-[[3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
| Internal ID | d8b4cc15-f311-4d7f-8a5c-2eef7205a705 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (2S,3S,6R)-3-[[3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1 |
| InChI Key | CXNPLSGKWMLZPZ-LBLJTAPMSA-N |
| Popularity | 801 references in papers |
| Molecular Formula | C17H26N8O5 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.20261596 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -2.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| 2079-00-7 |
| SCHEMBL21703 |
| CHEBI:182497 |
| (2S,3S,6R)-3-[[3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| C02010 |
| (2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
![2D Structure of (2S,3S,6R)-3-[[3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/27b42260-87b4-11ee-9fdc-15e5a2cdb31b.jpg "2D Structure of (2S,3S,6R)-3-[[3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8340 | 83.40% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.3976 | 39.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6279 | 62.79% |
| P-glycoprotein inhibitior | - | 0.5282 | 52.82% |
| P-glycoprotein substrate | + | 0.6005 | 60.05% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9398 | 93.98% |
| CYP2C9 inhibition | - | 0.8141 | 81.41% |
| CYP2C19 inhibition | - | 0.8172 | 81.72% |
| CYP2D6 inhibition | - | 0.8581 | 85.81% |
| CYP1A2 inhibition | - | 0.8079 | 80.79% |
| CYP2C8 inhibition | - | 0.7878 | 78.78% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5867 | 58.67% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4726 | 47.26% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6735 | 67.35% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | I | 0.8200 | 82.00% |
| Estrogen receptor binding | + | 0.6739 | 67.39% |
| Androgen receptor binding | + | 0.7466 | 74.66% |
| Thyroid receptor binding | - | 0.5088 | 50.88% |
| Glucocorticoid receptor binding | - | 0.5268 | 52.68% |
| Aromatase binding | + | 0.5639 | 56.39% |
| PPAR gamma | + | 0.6728 | 67.28% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6723 | 67.23% |
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 | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.83% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.66% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.49% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.56% | 83.82% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.92% | 93.04% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.50% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 439625 |
| LOTUS | LTS0139946 |
| wikiData | Q105103386 |