1,2-Diacyl-3-alpha-d-glucuronopyranosyl-sn-glycerol taurineamide
| Internal ID | 7f4c6746-4cf7-46fa-b411-c21db26c4be2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H68O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)45-27-29(28-46-37-34(42)32(40)33(41)35(48-37)36(43)44)47-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-35,37,40-42H,3-28H2,1-2H3,(H,43,44) |
| InChI Key | ZGQZPOKSIACWHH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H68O11 |
| Molecular Weight | 688.90 g/mol |
| Exact Mass | 688.47616298 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 31 |
| 1,2-diacyl-3-alpha-d-glucuronopyranosyl-sn-glycerol taurineamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7515 | 75.15% |
| Caco-2 | - | 0.8414 | 84.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8743 | 87.43% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | + | 0.6465 | 64.65% |
| P-glycoprotein substrate | - | 0.8321 | 83.21% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | - | 0.7243 | 72.43% |
| CYP2C9 inhibition | - | 0.8953 | 89.53% |
| CYP2C19 inhibition | - | 0.7150 | 71.50% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | - | 0.5647 | 56.47% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7285 | 72.85% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8539 | 85.39% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | III | 0.6500 | 65.00% |
| Estrogen receptor binding | + | 0.7873 | 78.73% |
| Androgen receptor binding | - | 0.6977 | 69.77% |
| Thyroid receptor binding | - | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | - | 0.6456 | 64.56% |
| Aromatase binding | + | 0.5630 | 56.30% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.9065 | 90.65% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6820 | 68.20% |
| Fish aquatic toxicity | + | 0.9105 | 91.05% |
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 | 97.89% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.63% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.12% | 85.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.44% | 83.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.21% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.90% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.10% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.72% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.40% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.02% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.59% | 82.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.12% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.71% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.13% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 138312645 |
| LOTUS | LTS0245266 |
| wikiData | Q104202385 |