[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
| Internal ID | 7dde730e-99a1-41f6-a2f6-cab1cc0d3e03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 |
| InChI Key | HAUJZZHHHIUYEJ-VACXHLBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H70O14 |
| Molecular Weight | 823.00 g/mol |
| Exact Mass | 822.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/abcda170-859b-11ee-abe9-af3c56d0ae72.jpg "2D Structure of [(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.79% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.57% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.59% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.33% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.72% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.07% | 91.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.93% | 86.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.55% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.49% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.66% | 92.78% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.48% | 98.99% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.80% | 92.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.61% | 81.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.07% | 97.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.05% | 89.50% |
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.
| Bupleurum falcatum |
| PubChem | 163002005 |
| LOTUS | LTS0132240 |
| wikiData | Q105025082 |