(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-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-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 6633514b-66d3-464d-bc1b-875ed02a6fad |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-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-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)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](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C47H72O19/c1-42(2)13-15-47(41(59)60)16-14-45(5)21(22(47)17-42)7-8-26-43(3)11-10-27(44(4,20-49)25(43)9-12-46(26,45)6)63-40-36(66-39-32(55)30(53)29(52)24(18-48)62-39)34(33(56)35(65-40)37(57)58)64-38-31(54)28(51)23(50)19-61-38/h7,20,22-36,38-40,48,50-56H,8-19H2,1-6H3,(H,57,58)(H,59,60)/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,38-,39-,40+,43-,44-,45+,46+,47-/m0/s1 |
InChI Key | GAJNMIYYDYNADC-FQZXCZCRSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C47H72O19 |
Molecular Weight | 941.10 g/mol |
Exact Mass | 940.46678006 g/mol |
Topological Polar Surface Area (TPSA) | 309.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-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-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-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-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/51f4ad90-861f-11ee-91b1-b5a83afdb80c.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 | 96.68% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.98% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.71% | 95.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.78% | 95.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.67% | 95.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.13% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.44% | 92.50% |
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.
Gypsophila oldhamiana |
Silene vulgaris |
PubChem | 10581699 |
LOTUS | LTS0102167 |
wikiData | Q105005440 |