(2S,3S,4R,5S,6R)-6-[[(3S,4aS,6aS,6bS,8S,8aS,10S,12aS,14aS,14bS)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 | 5241b82d-3264-41ee-8e42-8fa1cd8bead1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4R,5S,6R)-6-[[(3S,4aS,6aS,6bS,8S,8aS,10S,12aS,14aS,14bS)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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/C43H62O11/c1-38(2)19-25-24-13-14-27-40(5)17-16-29(53-37-33(48)31(46)32(47)34(54-37)35(49)50)39(3,4)26(40)15-18-41(27,6)42(24,7)20-28(45)43(25,22-44)21-30(38)52-36(51)23-11-9-8-10-12-23/h8-13,25-34,37,44-48H,14-22H2,1-7H3,(H,49,50)/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,40+,41-,42+,43+/m0/s1 |
| InChI Key | MPDRISVBMYVSPT-TVRKXTHFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H62O11 |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5S,6R)-6-[[(3S,4aS,6aS,6bS,8S,8aS,10S,12aS,14aS,14bS)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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/2023/11/17e99ab0-848e-11ee-9219-477c4e512c42.jpg "2D Structure of (2S,3S,4R,5S,6R)-6-[[(3S,4aS,6aS,6bS,8S,8aS,10S,12aS,14aS,14bS)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 | 98.21% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.99% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.15% | 96.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.13% | 89.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.64% | 92.98% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.66% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.11% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.98% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.45% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.10% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.00% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
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 | 163185524 |
| LOTUS | LTS0168202 |
| wikiData | Q105169424 |