Streptcytosine E
| Internal ID | 96f3ecbf-89c8-4415-8e2c-39c0a3b01f52 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > N-arylamides |
| IUPAC Name | N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide |
| SMILES (Canonical) | CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)CC(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)CC(C)C)O |
| InChI | InChI=1S/C15H23N3O4/c1-9(2)8-13(20)16-12-6-7-18(15(21)17-12)14-5-4-11(19)10(3)22-14/h6-7,9-11,14,19H,4-5,8H2,1-3H3,(H,16,17,20,21)/t10-,11+,14-/m1/s1 |
| InChI Key | JHEDAHBBVHHXFP-UHIISALHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23N3O4 |
| Molecular Weight | 309.36 g/mol |
| Exact Mass | 309.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide |
| N-(1-((2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl)-3-methylbutanamide |
| RefChem:185877 |
| CHEMBL5173712 |
| CHEBI:222463 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4625 | 46.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7888 | 78.88% |
| BSEP inhibitior | - | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein substrate | - | 0.6298 | 62.98% |
| CYP3A4 substrate | + | 0.5492 | 54.92% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.7457 | 74.57% |
| CYP2C9 inhibition | - | 0.5846 | 58.46% |
| CYP2C19 inhibition | - | 0.6509 | 65.09% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | - | 0.9163 | 91.63% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5999 | 59.99% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6909 | 69.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7461 | 74.61% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6758 | 67.58% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5723 | 57.23% |
| Acute Oral Toxicity (c) | III | 0.7219 | 72.19% |
| Estrogen receptor binding | + | 0.5601 | 56.01% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | + | 0.5662 | 56.62% |
| Glucocorticoid receptor binding | + | 0.6690 | 66.90% |
| Aromatase binding | + | 0.6885 | 68.85% |
| PPAR gamma | - | 0.6264 | 62.64% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7057 | 70.57% |
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 | 98.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.16% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.43% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.20% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.50% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.10% | 98.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.04% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.38% | 93.10% |
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 | 139586454 |
| LOTUS | LTS0017079 |
| wikiData | Q77506787 |