Salinipostin E
| Internal ID | 1fadaf27-c6e3-458b-adad-4366fca95137 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,8aS)-5-(2-methylpropyl)-3-oxo-3-tridecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H41O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-27-30(25)28-18-20-17-26-23(24)22(20)21(29-30)16-19(2)3/h19-20H,4-18H2,1-3H3/t20-,30+/m0/s1 |
| InChI Key | NASLYKKMYQOOOV-WENCNXQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H41O6P |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.26407602 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| (3R,8aS)-5-isobutyl-3-oxo-3-tridecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | - | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6240 | 62.40% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein inhibitior | + | 0.6259 | 62.59% |
| P-glycoprotein substrate | - | 0.5975 | 59.75% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.6966 | 69.66% |
| CYP2C9 inhibition | - | 0.7172 | 71.72% |
| CYP2C19 inhibition | - | 0.7004 | 70.04% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.7027 | 70.27% |
| CYP2C8 inhibition | - | 0.7779 | 77.79% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5113 | 51.13% |
| Eye corrosion | - | 0.9565 | 95.65% |
| Eye irritation | - | 0.5705 | 57.05% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7436 | 74.36% |
| Acute Oral Toxicity (c) | III | 0.4543 | 45.43% |
| Estrogen receptor binding | - | 0.4811 | 48.11% |
| Androgen receptor binding | + | 0.7249 | 72.49% |
| Thyroid receptor binding | - | 0.5088 | 50.88% |
| Glucocorticoid receptor binding | - | 0.4927 | 49.27% |
| Aromatase binding | + | 0.5447 | 54.47% |
| PPAR gamma | + | 0.5940 | 59.40% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5301 | 53.01% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.67% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.00% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.15% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.97% | 85.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.13% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.73% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.14% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.58% | 92.12% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.97% | 90.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.38% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.29% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.78% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.91% | 92.08% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.75% | 80.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.54% | 97.29% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.46% | 95.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.98% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.89% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.91% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.41% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129903271 |
| LOTUS | LTS0267947 |
| wikiData | Q77560482 |