[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
| Internal ID | f2662309-e4f2-48af-a16b-26d554259eb0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O |
| InChI | InChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)41-29-26(37)24(35)25(36)27(38)30(29)42-31-28(39)23(34)21(32)20-40-31/h21,23-32,34-39H,2-20H2,1H3/t21-,23+,24+,25-,26+,27-,28-,29-,30-,31+/m1/s1 |
| InChI Key | XBMWPUJNCJDGGT-PADOWJGFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H58O11 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate](https://plantaedb.com/storage/docs/compounds/2023/11/52d2ee70-8740-11ee-903c-5d46d99a74c3.jpg "2D Structure of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.91% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.31% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.61% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.49% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.39% | 92.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.97% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.59% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.88% | 92.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.66% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.59% | 83.82% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.58% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.53% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.12% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.53% | 97.29% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.50% | 80.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.56% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.27% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 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.
To see more specific details click the taxa you are interested in.
| Solanum lanceolatum |
| PubChem | 163106521 |
| LOTUS | LTS0143282 |
| wikiData | Q105324579 |