Iso-sulfomalleicyprol
| Internal ID | 57a5ec97-e3bb-4f08-a909-b53459bbc0bd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-[1-[(E)-2-methyldec-2-enoyl]oxycyclopropyl]-5-oxooxolane-3-sulfonic acid |
| SMILES (Canonical) | CCCCCCCC=C(C)C(=O)OC1(CC1)C2C(CC(=O)O2)S(=O)(=O)O |
| SMILES (Isomeric) | CCCCCCC/C=C(\C)/C(=O)OC1(CC1)C2C(CC(=O)O2)S(=O)(=O)O |
| InChI | InChI=1S/C18H28O7S/c1-3-4-5-6-7-8-9-13(2)17(20)25-18(10-11-18)16-14(26(21,22)23)12-15(19)24-16/h9,14,16H,3-8,10-12H2,1-2H3,(H,21,22,23)/b13-9+ |
| InChI Key | WZHHVYZNLLMQMS-UKTHLTGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O7S |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.15557440 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.5450 | 54.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3846 | 38.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5973 | 59.73% |
| P-glycoprotein inhibitior | - | 0.5205 | 52.05% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.7051 | 70.51% |
| CYP2C19 inhibition | - | 0.6335 | 63.35% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | - | 0.7167 | 71.67% |
| CYP2C8 inhibition | - | 0.7249 | 72.49% |
| CYP inhibitory promiscuity | - | 0.7588 | 75.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9625 | 96.25% |
| Eye irritation | - | 0.8136 | 81.36% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.8673 | 86.73% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7592 | 75.92% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.5506 | 55.06% |
| Thyroid receptor binding | + | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.6106 | 61.06% |
| Aromatase binding | - | 0.7051 | 70.51% |
| PPAR gamma | - | 0.4880 | 48.80% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7498 | 74.98% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.20% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.23% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.82% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.96% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.76% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.02% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.64% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.03% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.00% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.96% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.86% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.70% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.39% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.03% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.68% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.30% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.96% | 92.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.73% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.28% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682181 |
| LOTUS | LTS0217920 |
| wikiData | Q105323152 |