[3,4,5-Trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-tetradecyloctadecanoate
| Internal ID | c52e15b4-f229-4c2a-a43e-d50180900006 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-tetradecyloctadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C44H84O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h32-41,43-52H,3-31H2,1-2H3 |
| InChI Key | MNBUNKPMKFIPAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H84O13 |
| Molecular Weight | 821.10 g/mol |
| Exact Mass | 820.59119273 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-tetradecyloctadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cbaafd80-8538-11ee-a251-9d2893629a69.jpg "2D Structure of [3,4,5-Trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-tetradecyloctadecanoate")
| 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% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.87% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.17% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.98% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.38% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.27% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.88% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.34% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.67% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.50% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.36% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.80% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.09% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.05% | 91.81% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.99% | 80.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.80% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.72% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.66% | 92.32% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.65% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.59% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.54% | 98.03% |
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.
| There are no matching plants. |
| PubChem | 72744342 |
| LOTUS | LTS0033313 |
| wikiData | Q105168270 |