(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 50fcd313-99b6-40c9-ac2c-699a34fd06b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H62O13/c1-38(2)18-24-23-12-13-26-39(3)16-15-28(54-37-31(49)29(47)30(48)32(55-37)35(51)52)40(4,20-44)25(39)14-17-41(26,5)42(23,6)19-27(46)43(24,21-45)33(50)34(38)56-36(53)22-10-8-7-9-11-22/h7-12,24-34,37,44-50H,13-21H2,1-6H3,(H,51,52)/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 |
| InChI Key | IAOWJNXFFRKZKB-ZQUBSWAZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H62O13 |
| Molecular Weight | 786.90 g/mol |
| Exact Mass | 786.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f1c82090-85eb-11ee-a7ed-2d57c1ceb3ce.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.70% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.83% | 92.98% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.62% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.00% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 88.41% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.68% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.59% | 91.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.18% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.38% | 89.44% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
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.
| Gymnema sylvestre |
| PubChem | 163185310 |
| LOTUS | LTS0206905 |
| wikiData | Q105036215 |