2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
| Internal ID | 1e966cc8-0ec1-4413-ad37-434e7bb16f17 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | CN1CC(C(N(C(=O)C1C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)C(=O)O)O |
| SMILES (Isomeric) | CN1CC(C(N(C(=O)C1C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)C(=O)O)O |
| InChI | InChI=1S/C22H33N5O11/c1-25-8-11(30)16(21(33)34)26(2)20(32)17(25)19(38-15-6-9(28)12(7-23)36-15)18-10(29)5-14(37-18)27-4-3-13(31)24-22(27)35/h3-4,9-12,14-19,28-30H,5-8,23H2,1-2H3,(H,33,34)(H,24,31,35) |
| InChI Key | WHWRTLTXEHGDLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33N5O11 |
| Molecular Weight | 543.50 g/mol |
| Exact Mass | 543.21765689 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -5.40 |
| Atomic LogP (AlogP) | -4.41 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/177ee520-84a3-11ee-b1f7-3fbcd7dbf5d1.jpg "2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6296 | 62.96% |
| Caco-2 | - | 0.8367 | 83.67% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6561 | 65.61% |
| P-glycoprotein inhibitior | + | 0.5785 | 57.85% |
| P-glycoprotein substrate | + | 0.6136 | 61.36% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.9105 | 91.05% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8556 | 85.56% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.9191 | 91.91% |
| CYP2C8 inhibition | - | 0.6681 | 66.81% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4053 | 40.53% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8784 | 87.84% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8210 | 82.10% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | + | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | + | 0.5937 | 59.37% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.6744 | 67.44% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6068 | 60.68% |
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 | 99.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.76% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.69% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.79% | 93.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.57% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10460008 |
| LOTUS | LTS0176838 |
| wikiData | Q104200234 |