Oxaleimide E
| Internal ID | ee7acdcf-04be-4cfb-9532-19d7379bcb9d |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,2R,3S,5R,7R,8S,9S,12S)-8-hydroxy-3-methyl-11-[(4S)-4-[(3S)-oct-1-en-3-yl]-2,5-dioxopyrrolidin-3-ylidene]-12-[(E)-prop-1-enyl]-10-oxatricyclo[7.2.1.02,7]dodecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO6/c1-5-8-9-11-15(7-3)20-22(27(32)29-26(20)31)25-21-17(10-6-2)24(35-25)23(30)18-13-16(28(33)34)12-14(4)19(18)21/h6-7,10,14-21,23-24,30H,3,5,8-9,11-13H2,1-2,4H3,(H,33,34)(H,29,31,32)/b10-6+,25-22?/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m0/s1 |
| InChI Key | UVEWXYATLJYPII-ISDOYUSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39NO6 |
| Molecular Weight | 485.60 g/mol |
| Exact Mass | 485.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.8119 | 81.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.5951 | 59.51% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8436 | 84.36% |
| OATP1B3 inhibitior | + | 0.9018 | 90.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.7928 | 79.28% |
| P-glycoprotein inhibitior | - | 0.4867 | 48.67% |
| P-glycoprotein substrate | + | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.6690 | 66.90% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | + | 0.5057 | 50.57% |
| CYP2C9 inhibition | - | 0.6841 | 68.41% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.6660 | 66.60% |
| CYP2C8 inhibition | + | 0.5065 | 50.65% |
| CYP inhibitory promiscuity | - | 0.6056 | 60.56% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7173 | 71.73% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5626 | 56.26% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6681 | 66.81% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | + | 0.7058 | 70.58% |
| Androgen receptor binding | + | 0.7787 | 77.87% |
| Thyroid receptor binding | - | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | + | 0.5726 | 57.26% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5660 | 56.60% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.51% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.56% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.19% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.87% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.60% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.83% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.45% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.23% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.19% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.06% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.51% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.17% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.77% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
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 | 146684543 |
| LOTUS | LTS0246287 |
| wikiData | Q105279792 |