(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 771aa599-285d-4ef5-b35f-49ed46c9b281 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H76O19/c1-42(2)14-21-20-8-9-26-44(5)12-11-29(43(3,4)25(44)10-13-45(26,6)46(20,7)15-28(51)47(21,41(59)60)16-27(42)50)65-40-37(66-39-36(58)33(55)31(53)23(17-48)63-39)34(56)32(54)24(64-40)19-62-38-35(57)30(52)22(49)18-61-38/h8,21-40,48-58H,9-19H2,1-7H3,(H,59,60)/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47+/m0/s1 |
| InChI Key | LNBCLWUAFAKFIC-ADXZEBMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H76O19 |
| Molecular Weight | 945.10 g/mol |
| Exact Mass | 944.49808019 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3d5b0880-8763-11ee-bdbc-79b14ee75093.jpg "2D Structure of (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| 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 | 96.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.19% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.61% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.50% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.93% | 97.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.63% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.73% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.29% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.61% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.54% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.30% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.17% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 11803958 |
| LOTUS | LTS0076134 |
| wikiData | Q105154247 |