[6-(2-Hexadecanoyloxy-3-octadec-9-enoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
| Internal ID | 12546ead-42b0-4c7e-b772-2c1915a926b1 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols > Sulfoquinovosyldiacylglycerols |
| IUPAC Name | [6-(2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy)-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)CCCCCCCC=CCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC |
| InChI | InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51) |
| InChI Key | VJQXBJRSFHAPJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H80O12S |
| Molecular Weight | 821.20 g/mol |
| Exact Mass | 820.53704916 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 8.67 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of [6-(2-Hexadecanoyloxy-3-octadec-9-enoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy-345-trihydroxyoxan-2-ylmethanesulfonic-acid.jpg "2D Structure of [6-(2-Hexadecanoyloxy-3-octadec-9-enoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6074 | 60.74% |
| Caco-2 | - | 0.8454 | 84.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5690 | 56.90% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8096 | 80.96% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9390 | 93.90% |
| P-glycoprotein inhibitior | + | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.7082 | 70.82% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| 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 | - | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9606 | 96.06% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.7598 | 75.98% |
| Skin corrosion | - | 0.8631 | 86.31% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7602 | 76.02% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7532 | 75.32% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7522 | 75.22% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | - | 0.6198 | 61.98% |
| Thyroid receptor binding | - | 0.6353 | 63.53% |
| Glucocorticoid receptor binding | - | 0.6372 | 63.72% |
| Aromatase binding | - | 0.5185 | 51.85% |
| PPAR gamma | + | 0.5760 | 57.60% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7378 | 73.78% |
| 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 | 97.85% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.57% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.24% | 85.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.37% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.03% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.62% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.20% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.80% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.22% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.52% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.85% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.54% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.91% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.43% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.37% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.91% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.60% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.36% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.32% | 96.38% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.58% | 97.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.05% | 98.75% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.63% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.06% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.04% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836723 |
| LOTUS | LTS0186003 |
| wikiData | Q105287449 |