(2S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
| Internal ID | f5506026-4225-43ec-a654-cb79b0e182ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H78O22/c1-45(2,66)19-30(54)69-29-18-50(8)22(23-17-47(5,43(62)63)15-16-51(23,29)44(64)65)9-10-27-48(6)13-12-28(46(3,4)26(48)11-14-49(27,50)7)70-42-38(73-41-34(58)32(56)25(53)21-68-41)36(35(59)37(72-42)39(60)61)71-40-33(57)31(55)24(52)20-67-40/h9,23-29,31-38,40-42,52-53,55-59,66H,10-21H2,1-8H3,(H,60,61)(H,62,63)(H,64,65)/t23-,24-,25+,26-,27+,28-,29+,31-,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+,47-,48-,49+,50+,51+/m0/s1 |
| InChI Key | MALXJSVNVGMWHI-DKLWAMAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H78O22 |
| Molecular Weight | 1043.10 g/mol |
| Exact Mass | 1042.49847411 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bcba4660-8702-11ee-b37c-65b0c0b535f0.jpg "2D Structure of (2S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.74% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.82% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.79% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.12% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.07% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.18% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.79% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.42% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.19% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 102593736 |
| LOTUS | LTS0079922 |
| wikiData | Q105160417 |