Streptcytosine O
| Internal ID | aeab41d9-c3a3-4c6c-a244-a52437a4ba7d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives |
| IUPAC Name | N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-(3-oxobutan-2-ylamino)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N4O5/c1-12(13(2)26)22-16-6-4-15(5-7-16)20(28)23-18-10-11-25(21(29)24-18)19-9-8-17(27)14(3)30-19/h4-7,10-12,14,17,19,22,27H,8-9H2,1-3H3,(H,23,24,28,29)/t12?,14-,17+,19-/m1/s1 |
| InChI Key | LXOPXDQGRSINGA-WFXCBSHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26N4O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.19031994 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL4536490 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9410 | 94.10% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4961 | 49.61% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7638 | 76.38% |
| BSEP inhibitior | + | 0.6585 | 65.85% |
| P-glycoprotein inhibitior | + | 0.6010 | 60.10% |
| P-glycoprotein substrate | + | 0.5079 | 50.79% |
| CYP3A4 substrate | + | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.6612 | 66.12% |
| CYP2C19 inhibition | - | 0.7613 | 76.13% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.9025 | 90.25% |
| CYP2C8 inhibition | - | 0.7272 | 72.72% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.6131 | 61.31% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6115 | 61.15% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5200 | 52.00% |
| Acute Oral Toxicity (c) | III | 0.7016 | 70.16% |
| Estrogen receptor binding | + | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.8112 | 81.12% |
| Thyroid receptor binding | + | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5618 | 56.18% |
| Fish aquatic toxicity | - | 0.4642 | 46.42% |
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 | 97.58% | 83.82% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.22% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.22% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.17% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.71% | 93.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.42% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.36% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.85% | 87.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.53% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.98% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.93% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.02% | 85.83% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.84% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.80% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.26% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.14% | 93.03% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.60% | 98.57% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.53% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.16% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.10% | 96.09% |
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 | 145721211 |
| LOTUS | LTS0113118 |
| wikiData | Q105344166 |