(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(benzoyloxymethyl)-8,9,10-trihydroxy-4-(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 | 21aaa19e-3f8a-44d9-8616-4bcbb48db52a |
| 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)-8a-(benzoyloxymethyl)-8,9,10-trihydroxy-4-(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) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)COC(=O)C6=CC=CC=C6)O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)COC(=O)C6=CC=CC=C6)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O |
| InChI | InChI=1S/C43H62O13/c1-38(2)18-24-23-12-13-26-39(3)16-15-28(55-37-31(48)29(46)30(47)32(56-37)35(51)52)40(4,20-44)25(39)14-17-41(26,5)42(23,6)19-27(45)43(24,34(50)33(38)49)21-54-36(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 | DWUZYZWGFYGAKB-ZQUBSWAZSA-N |
| Popularity | 1 reference 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 | 3.70 |
| 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)-8a-(benzoyloxymethyl)-8,9,10-trihydroxy-4-(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/e49e3900-85a2-11ee-ae39-ddb02e755b7e.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(benzoyloxymethyl)-8,9,10-trihydroxy-4-(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 | 95.10% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.82% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 89.01% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.08% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.91% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.14% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.04% | 94.62% |
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 | 163186326 |
| LOTUS | LTS0069916 |
| wikiData | Q104990768 |