Sparoxomycin A2
| Internal ID | 3692ab93-edb9-4d5e-afb1-db1d70bb8d25 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | (E)-N-[(2S)-1-hydroxy-3-[(R)-[(R)-methylsulfinyl]methylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19N3O6S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+,24+/m0/s1 |
| InChI Key | ZIMCIWWBWLSQCN-VKTUOGNUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H19N3O6S2 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.07152768 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -2.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| (E)-N-[(2S)-1-Hydroxy-3-[(R)-[(R)-methylsulfinyl]methylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide |
| (E)-N-((2S)-1-hydroxy-3-((R)-((R)-methylsulfinyl)methylsulfinyl)propan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide |
| RefChem:184530 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8897 | 88.97% |
| Caco-2 | - | 0.8516 | 85.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5545 | 55.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8827 | 88.27% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8187 | 81.87% |
| P-glycoprotein inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein substrate | - | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 0.6080 | 60.80% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.6830 | 68.30% |
| CYP2C9 inhibition | - | 0.8067 | 80.67% |
| CYP2C19 inhibition | - | 0.7940 | 79.40% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.7827 | 78.27% |
| CYP2C8 inhibition | - | 0.8630 | 86.30% |
| CYP inhibitory promiscuity | - | 0.9926 | 99.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9951 | 99.51% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6049 | 60.49% |
| skin sensitisation | - | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6774 | 67.74% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | - | 0.6371 | 63.71% |
| Androgen receptor binding | - | 0.6900 | 69.00% |
| Thyroid receptor binding | - | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | - | 0.5255 | 52.55% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | - | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5454 | 54.54% |
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 | 96.65% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.15% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.50% | 86.92% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.29% | 92.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.01% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.47% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.24% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.66% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.93% | 93.03% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.24% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.55% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.29% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.21% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.81% | 99.17% |
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 | 10571639 |
| LOTUS | LTS0259024 |
| wikiData | Q105377352 |