Oxaleimide J
| Internal ID | ebe41382-27c5-4199-886e-d11be22e19fb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | (2R,4S,4aR,5R,6R,8aS)-4-methyl-5-[(3R,4Z)-4-oct-1-en-3-ylidene-2,5-dioxopyrrolidine-3-carbonyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CCCCCC(=C1C(C(=O)NC1=O)C(=O)C2C(C=CC3C2C(CC(C3)C(=O)O)C)C=CC)C=C |
| SMILES (Isomeric) | CCCCC/C(=C/1\[C@@H](C(=O)NC1=O)C(=O)[C@@H]2[C@@H](C=C[C@H]3[C@H]2[C@H](C[C@H](C3)C(=O)O)C)/C=C/C)/C=C |
| InChI | InChI=1S/C28H37NO5/c1-5-8-9-11-17(7-3)23-24(27(32)29-26(23)31)25(30)22-18(10-6-2)12-13-19-15-20(28(33)34)14-16(4)21(19)22/h6-7,10,12-13,16,18-22,24H,3,5,8-9,11,14-15H2,1-2,4H3,(H,33,34)(H,29,31,32)/b10-6+,23-17+/t16-,18+,19+,20+,21+,22+,24+/m0/s1 |
| InChI Key | PTCAYCKQNKCZJQ-XNEKFNNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H37NO5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.6084 | 60.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8085 | 80.85% |
| OATP1B3 inhibitior | + | 0.9059 | 90.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.8084 | 80.84% |
| P-glycoprotein inhibitior | + | 0.6217 | 62.17% |
| P-glycoprotein substrate | + | 0.7003 | 70.03% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | + | 0.5341 | 53.41% |
| CYP2C9 inhibition | - | 0.6818 | 68.18% |
| CYP2C19 inhibition | - | 0.7043 | 70.43% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.6187 | 61.87% |
| CYP2C8 inhibition | + | 0.5878 | 58.78% |
| CYP inhibitory promiscuity | - | 0.5298 | 52.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9806 | 98.06% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7345 | 73.45% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5245 | 52.45% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.5100 | 51.00% |
| Estrogen receptor binding | + | 0.6231 | 62.31% |
| Androgen receptor binding | + | 0.7929 | 79.29% |
| Thyroid receptor binding | - | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.7727 | 77.27% |
| Aromatase binding | + | 0.6012 | 60.12% |
| PPAR gamma | + | 0.6057 | 60.57% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6160 | 61.60% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.04% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.40% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.39% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.96% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.42% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.81% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.56% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.48% | 97.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.01% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
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 | 146684548 |
| LOTUS | LTS0116883 |
| wikiData | Q105214539 |