[(1R,2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tridecanoate
| Internal ID | 2d134df3-2496-43ce-ab9b-7fe262156eba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1R,2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tridecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC(=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]([C@H](O2)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C25H46O12/c1-2-3-4-5-6-7-8-9-10-11-12-15(27)36-23-20(32)18(30)19(31)21(33)24(23)37-25-22(34)17(29)16(28)14(13-26)35-25/h14,16-26,28-34H,2-13H2,1H3/t14-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+/m1/s1 |
| InChI Key | RSGPQSLXBAUYHJ-QPFXKEKASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H46O12 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tridecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f5c0080-8598-11ee-ba5e-ed9523e2e896.jpg "2D Structure of [(1R,2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] tridecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.08% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.74% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.30% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.38% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.06% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.33% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.38% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.85% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.72% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.35% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.52% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.11% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.51% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.89% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.58% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.66% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.57% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.42% | 91.81% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 80.04% | 95.44% |
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 | 163105863 |
| LOTUS | LTS0212504 |
| wikiData | Q105244630 |