Wasabidienone E
| Internal ID | a0c2d2a4-0520-4bd4-83a9-fecb50ad8b7d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1R)-2-(2-hydroxyethylamino)-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1(C(=CC(=C(C1=O)C)OC)NCCO)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@]1(C(=CC(=C(C1=O)C)OC)NCCO)C |
| InChI | InChI=1S/C16H25NO5/c1-6-10(2)15(20)22-16(4)13(17-7-8-18)9-12(21-5)11(3)14(16)19/h9-10,17-18H,6-8H2,1-5H3/t10-,16-/m1/s1 |
| InChI Key | UTRDVXSMNWAJLY-QLJPJBMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO5 |
| Molecular Weight | 311.37 g/mol |
| Exact Mass | 311.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 100905-88-2 |
| DTXSID801347691 |
| Q63395313 |
| 5-(2-HYDROXYETHYLAMINO)-3-METHOXY-2,6-DIMETHYL-(6R*)-((2R*)-2-METHYLBUTYRYLOXY)-2,4-CYCLOHEXADIEN-1-ONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7431 | 74.31% |
| Caco-2 | + | 0.6956 | 69.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8007 | 80.07% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.8136 | 81.36% |
| P-glycoprotein substrate | - | 0.5297 | 52.97% |
| CYP3A4 substrate | + | 0.5410 | 54.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.8357 | 83.57% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | - | 0.7788 | 77.88% |
| CYP2C8 inhibition | - | 0.6990 | 69.90% |
| CYP inhibitory promiscuity | - | 0.9240 | 92.40% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3988 | 39.88% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | III | 0.6779 | 67.79% |
| Estrogen receptor binding | - | 0.4809 | 48.09% |
| Androgen receptor binding | + | 0.5609 | 56.09% |
| Thyroid receptor binding | + | 0.6003 | 60.03% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | - | 0.5338 | 53.38% |
| PPAR gamma | - | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6281 | 62.81% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.75% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.51% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.77% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.46% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.94% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.64% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.40% | 94.75% |
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 | 101320231 |
| LOTUS | LTS0021180 |
| wikiData | Q63395313 |