methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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-carboxylate
| Internal ID | c4db50ad-a118-4b73-9a74-3cecb0061623 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H84O22/c1-22-39(72-43-36(62)31(57)25(54)20-68-43)35(61)38(64)44(70-22)74-41-32(58)26(55)21-69-46(41)75-47(66)53-17-16-48(2,3)18-24(53)23-10-11-28-50(6)14-13-30(71-45-37(63)33(59)34(60)40(73-45)42(65)67-9)49(4,5)27(50)12-15-51(28,7)52(23,8)19-29(53)56/h10,22,24-41,43-46,54-64H,11-21H2,1-9H3/t22-,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,43-,44-,45+,46-,50-,51+,52+,53+/m0/s1 |
| InChI Key | CQOWKXHYGFCJHS-VXNWQBMUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H84O22 |
| Molecular Weight | 1073.20 g/mol |
| Exact Mass | 1072.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0dd38ca0-872a-11ee-8831-9576b5c123f6.jpg "2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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-carboxylate")
| 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 | 98.09% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.71% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.50% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.95% | 89.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.62% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162894494 |
| LOTUS | LTS0123672 |
| wikiData | Q105103077 |