N-((1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)acetamide
| Internal ID | 92b62a80-2744-4fe5-b54f-07cea6e840ea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1 |
| InChI Key | JYYJQJKNUQRQSW-YIZRAAEISA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H11NO5 |
| Molecular Weight | 213.19 g/mol |
| Exact Mass | 213.06372245 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 496775-48-5 |
| N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide |
| CHEBI:84360 |
| DTXSID901121234 |
| C17699 |
| Q27157705 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6019 | 60.19% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6306 | 63.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.5359 | 53.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | - | 0.8204 | 82.04% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8531 | 85.31% |
| CYP2C8 inhibition | - | 0.9465 | 94.65% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8214 | 82.14% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7508 | 75.08% |
| Acute Oral Toxicity (c) | III | 0.5165 | 51.65% |
| Estrogen receptor binding | - | 0.6016 | 60.16% |
| Androgen receptor binding | + | 0.5937 | 59.37% |
| Thyroid receptor binding | - | 0.6708 | 67.08% |
| Glucocorticoid receptor binding | - | 0.5353 | 53.53% |
| Aromatase binding | - | 0.8151 | 81.51% |
| PPAR gamma | - | 0.6806 | 68.06% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7371 | 73.71% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.97% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.71% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.53% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.52% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.27% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.03% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10465793 |
| LOTUS | LTS0085074 |
| wikiData | Q27157705 |