Tetraacyl-sulfo-quinovopyranosyl glycerol
| Internal ID | 8bc82141-d976-4767-9b2a-1d160af3c785 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > Sulfoquinovosyldiacylglycerols |
| IUPAC Name | [(2S,3S,4S,5R,6S)-4,5-di(hexadecanoyloxy)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H138O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h21,25,33-34,66-67,72-75,80H,5-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b25-21-,34-33-/t66-,67-,72-,73+,74-,75+/m1/s1 |
| InChI Key | XKYXXXVGQYGUCV-AXWXJRNWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C75H138O14S |
| Molecular Weight | 1296.00 g/mol |
| Exact Mass | 1294.98073025 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 26.70 |
| Atomic LogP (AlogP) | 20.51 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 66 |
| CHEMBL1208212 |
| DTXSID301319332 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8754 | 87.54% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4719 | 47.19% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.7312 | 73.12% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7404 | 74.04% |
| P-glycoprotein substrate | - | 0.5653 | 56.53% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.8724 | 87.24% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.7509 | 75.09% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | + | 0.5428 | 54.28% |
| CYP inhibitory promiscuity | - | 0.9738 | 97.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9606 | 96.06% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.8703 | 87.03% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6690 | 66.90% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7632 | 76.32% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7738 | 77.38% |
| Acute Oral Toxicity (c) | III | 0.6593 | 65.93% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | - | 0.4848 | 48.48% |
| Thyroid receptor binding | - | 0.5731 | 57.31% |
| Glucocorticoid receptor binding | - | 0.4691 | 46.91% |
| Aromatase binding | + | 0.5217 | 52.17% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7073 | 70.73% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 97.59% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.40% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.71% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.36% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.89% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.98% | 92.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.36% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.63% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.62% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.46% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.75% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.01% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.27% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.96% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.44% | 97.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.40% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.17% | 93.04% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.09% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10630244 |
| LOTUS | LTS0106955 |
| wikiData | Q104203127 |