[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
| Internal ID | ee5a506a-246b-484b-ac46-e1316c25e906 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O20/c1-9-10-11-12-13-14-15-16-17-18-19-52-39-31(50)29(48)33(21(3)54-39)60-41-32(51)36(34(22(4)55-41)57-24(6)43)61-42-38(59-26(8)45)37(35(23(5)56-42)58-25(7)44)62-40-30(49)28(47)27(46)20(2)53-40/h20-23,27-42,46-51H,9-19H2,1-8H3/t20-,21-,22-,23-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 |
| InChI Key | QRFHSDNKBJHWKS-PTRRWWFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H72O20 |
| Molecular Weight | 897.00 g/mol |
| Exact Mass | 896.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 274.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dc1f4090-8679-11ee-b46d-bb38940495e4.jpg "2D Structure of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate")
| 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 | 96.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.79% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.99% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.73% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.21% | 96.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.03% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.60% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.58% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.16% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.88% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.62% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
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.
| Cleistopholis patens |
| PubChem | 162898525 |
| LOTUS | LTS0200771 |
| wikiData | Q105226272 |