(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one
| Internal ID | 97228703-3a27-4f7b-a6e7-9cdfacaa6b61 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > b-hydroxy-alpha,beta-unsaturated ketones |
| IUPAC Name | (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one |
| SMILES (Canonical) | CCCCCCCC1C(O1)C=CC(=O)C2(C(C(NC2=O)C)O)O |
| SMILES (Isomeric) | CCCCCCC[C@@H]1[C@H](O1)/C=C/C(=O)[C@]2([C@H]([C@@H](NC2=O)C)O)O |
| InChI | InChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12+,13+,15-,17+/m0/s1 |
| InChI Key | ZITQOKSHWTVTEJ-HRRKUFDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27NO5 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e678e80-8554-11ee-a4b1-c37cf6a686db.jpg "2D Structure of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7645 | 76.45% |
| Caco-2 | - | 0.6533 | 65.33% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6694 | 66.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.7657 | 76.57% |
| P-glycoprotein inhibitior | - | 0.7867 | 78.67% |
| P-glycoprotein substrate | - | 0.6501 | 65.01% |
| CYP3A4 substrate | + | 0.5486 | 54.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.8378 | 83.78% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.7843 | 78.43% |
| CYP2C8 inhibition | - | 0.7215 | 72.15% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9050 | 90.50% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4385 | 43.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7897 | 78.97% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4883 | 48.83% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.6157 | 61.57% |
| Androgen receptor binding | - | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | + | 0.5248 | 52.48% |
| Honey bee toxicity | - | 0.9534 | 95.34% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7235 | 72.35% |
| Fish aquatic toxicity | + | 0.7433 | 74.33% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.89% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.88% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.68% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.84% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.43% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.26% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.26% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.09% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.68% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.50% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11045602 |
| LOTUS | LTS0117945 |
| wikiData | Q105377480 |