Sulfoquinovosyl diglyceride
| Internal ID | c25143d7-a982-46cf-bb4d-fdbb02cc2814 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > Sulfoquinovosyldiacylglycerols |
| IUPAC Name | [(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC |
| InChI | InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,27-25+/t38?,39-,42-,43+,44-,45+/m1/s1 |
| InChI Key | IIDPUWZBYVLQEU-GMJMQRIKSA-N |
| Popularity | 102 references in papers |
| Molecular Formula | C45H76O12S |
| Molecular Weight | 841.10 g/mol |
| Exact Mass | 840.50574903 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.56 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 35 |
| Sulfoquinovosyl diglyceride |
| Diacylsulfoquinovosyl glyceride |
| 6-Sulfoquinovosyldiacylglycerol |
| 6-Sulfoquinovosyl-diacylglycerol |
| KM 043 |
| CVV2LM2MRQ |
| UNII-CVV2LM2MRQ |
| 207976-87-2 |
| KM043 |
| DTXSID30174884 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6074 | 60.74% |
| Caco-2 | - | 0.8555 | 85.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5690 | 56.90% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.7424 | 74.24% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9881 | 98.81% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | - | 0.6231 | 62.31% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.8910 | 89.10% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.7322 | 73.22% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.7700 | 77.00% |
| CYP2C8 inhibition | + | 0.4862 | 48.62% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9606 | 96.06% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7598 | 75.98% |
| Skin corrosion | - | 0.8631 | 86.31% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8165 | 81.65% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7532 | 75.32% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8058 | 80.58% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | - | 0.5764 | 57.64% |
| Thyroid receptor binding | - | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7078 | 70.78% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.77% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.66% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.35% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.97% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.20% | 92.08% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.73% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.99% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.96% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.96% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.81% | 83.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.72% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.15% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.92% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.67% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.55% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.10% | 96.61% |
| PubChem | 56842030 |
| LOTUS | LTS0009878 |
| wikiData | Q83045040 |