(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 940a242f-896b-4ef8-bb51-1218ecefaf46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O |
| InChI | InChI=1S/C47H76O17/c1-22-30(52)37(64-39-34(56)32(54)36(24(18-48)61-39)63-38-33(55)31(53)23(50)19-58-38)35(57)40(60-22)62-29-10-11-42(4)25(43(29,5)20-49)8-12-44(6)26(42)9-13-47-27-16-41(2,3)14-15-46(27,21-59-47)28(51)17-45(44,47)7/h9,13,22-40,48-57H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1 |
| InChI Key | VPAUQBZVUAZUKS-HKPMBFJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O17 |
| Molecular Weight | 913.10 g/mol |
| Exact Mass | 912.50825095 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/45769f10-8560-11ee-94a8-dd259d60979f.jpg "2D Structure of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol")
| 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 | 98.11% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.89% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.25% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.57% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.41% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.72% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.43% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.51% | 92.78% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.45% | 95.92% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.24% | 97.47% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.69% | 98.99% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.38% | 97.53% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.91% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.51% | 94.75% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.50% | 97.86% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.98% | 85.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.90% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.64% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.39% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.96% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
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.
| Buddleja japonica |
| PubChem | 162920660 |
| LOTUS | LTS0146131 |
| wikiData | Q105290618 |