(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 01431521-cde4-4eaa-a7e5-42f35f7c56c6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
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)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)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)C(=O)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)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
InChI | InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79-52)81-50-38(69)36(67)33(64)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1 |
InChI Key | BSTIFOMKFZNLER-JKKWCMOBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H94O26 |
Molecular Weight | 1219.40 g/mol |
Exact Mass | 1218.60333310 g/mol |
Topological Polar Surface Area (TPSA) | 421.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58ed6260-86d3-11ee-b8e6-251ce22328d0.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 | 98.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.16% | 90.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.04% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.41% | 93.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.13% | 94.75% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.87% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.55% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.41% | 91.24% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.39% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.85% | 89.44% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.47% | 93.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.01% | 95.50% |
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.
Berneuxia thibetica |
PubChem | 162883179 |
LOTUS | LTS0167948 |
wikiData | Q104945418 |