Lipoxazolidinone B
| Internal ID | ef81c4e5-f628-4b64-875d-71120b84cf44 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones |
| IUPAC Name | (2E)-2-[(E)-4-methyl-2-oxoundec-3-enylidene]-5-pentyl-1,3-oxazolidin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33NO3/c1-4-6-8-9-11-12-16(3)14-17(22)15-19-21-20(23)18(24-19)13-10-7-5-2/h14-15,18H,4-13H2,1-3H3,(H,21,23)/b16-14+,19-15+ |
| InChI Key | IFYHOQUOFKVJCG-BIASGTOTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H33NO3 |
| Molecular Weight | 335.50 g/mol |
| Exact Mass | 335.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| (2E)-2-((E)-4-methyl-2-oxoundec-3-enylidene)-5-pentyl-1,3-oxazolidin-4-one |
| (2E)-2-[(E)-4-methyl-2-oxoundec-3-enylidene]-5-pentyl-1,3-oxazolidin-4-one |
| RefChem:153631 |
| CHEMBL400963 |
| SCHEMBL12812187 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5751 | 57.51% |
| P-glycoprotein inhibitior | - | 0.6059 | 60.59% |
| P-glycoprotein substrate | - | 0.5850 | 58.50% |
| CYP3A4 substrate | + | 0.5203 | 52.03% |
| CYP2C9 substrate | + | 0.8133 | 81.33% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.7147 | 71.47% |
| CYP2C9 inhibition | - | 0.6854 | 68.54% |
| CYP2C19 inhibition | - | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.5409 | 54.09% |
| CYP2C8 inhibition | - | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.5860 | 58.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8426 | 84.26% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8105 | 81.05% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.6229 | 62.29% |
| Estrogen receptor binding | - | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | - | 0.4772 | 47.72% |
| Aromatase binding | - | 0.5328 | 53.28% |
| PPAR gamma | - | 0.5294 | 52.94% |
| Honey bee toxicity | - | 0.9459 | 94.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8487 | 84.87% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 | 97.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.80% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.84% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.34% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.56% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.17% | 95.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.63% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.42% | 98.59% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.13% | 97.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.46% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.63% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.48% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.29% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23642821 |
| LOTUS | LTS0257067 |
| wikiData | Q77564468 |