[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,5R,6R,9S,10S,11R,14R,15R,18S,19S,20R)-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 361aa110-ecac-4e76-b077-fc356ce68c1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,5R,6R,9S,10S,11R,14R,15R,18S,19S,20R)-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(C5(CCC4C3(C)CO)C)(CCC7C68CCC7C(OC8=O)(C)CO)C)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@H]6[C@]([C@@]5(CC[C@H]4[C@@]3(C)CO)C)(CC[C@@H]7[C@]68CC[C@@H]7[C@](OC8=O)(C)CO)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C44H70O16/c1-21(48)55-18-25-31(50)32(51)34(53)36(57-25)59-35-33(52)30(49)24(17-45)56-37(35)58-29-12-13-39(2)26(40(29,3)19-46)11-15-41(4)27(39)7-8-28-42(41,5)14-9-23-22-10-16-44(23,28)38(54)60-43(22,6)20-47/h22-37,45-47,49-53H,7-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+,43-,44+/m0/s1 |
| InChI Key | HNXLKWINCNHSIB-CINBENANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O16 |
| Molecular Weight | 855.00 g/mol |
| Exact Mass | 854.46638614 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,5R,6R,9S,10S,11R,14R,15R,18S,19S,20R)-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c97105c0-85b0-11ee-baf6-878bb768c89f.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,5R,6R,9S,10S,11R,14R,15R,18S,19S,20R)-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 | 94.76% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.74% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.63% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.80% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.00% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.80% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.67% | 94.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.27% | 81.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.11% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.61% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.23% | 97.36% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.16% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.79% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.92% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.49% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.30% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.29% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.65% | 96.77% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.57% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.38% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.13% | 100.00% |
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.
| Deparia lancea |
| PubChem | 101073295 |
| LOTUS | LTS0134570 |
| wikiData | Q105031107 |