[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
Internal ID | 660795a7-173f-489a-8f90-b8d40819e373 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)CO)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
InChI | InChI=1S/C59H96O25/c1-11-24(2)49(75)84-48-47(74)59(23-63)27(18-54(48,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-52-45(40(70)36(66)28(20-60)78-52)83-51-43(73)44(38(68)30(22-62)77-51)81-53-46(41(71)37(67)29(21-61)79-53)82-50-42(72)39(69)35(65)25(3)76-50/h11-12,25,27-48,50-53,60-74H,13-23H2,1-10H3/b24-11+/t25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42+,43+,44-,45+,46+,47-,48-,50-,51-,52-,53-,56-,57+,58+,59-/m0/s1 |
InChI Key | GQFNDERMLMPBJO-FENNFEKESA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H96O25 |
Molecular Weight | 1205.40 g/mol |
Exact Mass | 1204.62406854 g/mol |
Topological Polar Surface Area (TPSA) | 404.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate 2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bdf6570-8565-11ee-81ae-4df5e08679e1.jpg)
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 | 98.91% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.78% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.68% | 94.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.97% | 91.24% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.56% | 96.21% |
CHEMBL2581 | P07339 | Cathepsin D | 84.43% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.28% | 91.07% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.30% | 94.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.79% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.09% | 97.25% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.07% | 93.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.82% | 96.61% |
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.
Berneuxia thibetica |
PubChem | 102438569 |
LOTUS | LTS0233459 |
wikiData | Q105015347 |