Alpha-D-Galactouronosylceramide II
| Internal ID | 30d3b31c-e7a1-4070-b93b-1099ca21bb7e |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids |
| IUPAC Name | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadecoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H73NO10/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-30(40)29(28-48-38-34(44)32(42)33(43)35(49-38)37(46)47)39-36(45)31(41)27-25-23-21-18-14-12-10-8-6-4-2/h29-35,38,40-44H,3-28H2,1-2H3,(H,39,45)(H,46,47)/t29-,30+,31?,32-,33+,34+,35-,38-/m0/s1 |
| InChI Key | KDPUFYMEZXNOCG-CZNITPFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H73NO10 |
| Molecular Weight | 704.00 g/mol |
| Exact Mass | 703.52344753 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6469 | 64.69% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8071 | 80.71% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5671 | 56.71% |
| P-glycoprotein inhibitior | + | 0.6214 | 62.14% |
| P-glycoprotein substrate | - | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 0.8102 | 81.02% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.7610 | 76.10% |
| CYP2C9 inhibition | - | 0.9289 | 92.89% |
| CYP2C19 inhibition | - | 0.8628 | 86.28% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.9292 | 92.92% |
| CYP2C8 inhibition | - | 0.6785 | 67.85% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7215 | 72.15% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4776 | 47.76% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6219 | 62.19% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | III | 0.6873 | 68.73% |
| Estrogen receptor binding | + | 0.7317 | 73.17% |
| Androgen receptor binding | - | 0.5189 | 51.89% |
| Thyroid receptor binding | - | 0.5875 | 58.75% |
| Glucocorticoid receptor binding | - | 0.5903 | 59.03% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.9139 | 91.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5275 | 52.75% |
| Fish aquatic toxicity | + | 0.6906 | 69.06% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.54% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.49% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.27% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.87% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.95% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.83% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.29% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.86% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.07% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.77% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.63% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.15% | 94.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.05% | 85.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.46% | 96.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.81% | 97.06% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.63% | 93.04% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.16% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.14% | 96.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.12% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.87% | 90.71% |
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 | 139586172 |
| LOTUS | LTS0113334 |
| wikiData | Q77500596 |