[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 45aef57f-3549-4158-b53d-8a5aa36b6538 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H110O34/c1-26-37(76)41(80)43(82)56(93-26)97-48-33(75)22-90-55(44(48)83)96-47-27(2)94-57(46(85)50(47)99-60-52(86)68(88,24-71)25-92-60)100-51-39(78)32(74)21-91-59(51)102-61(87)67-15-13-62(3,4)17-29(67)28-9-10-36-63(5)18-30(72)53(64(6,23-70)35(63)11-12-66(36,8)65(28,7)14-16-67)101-58-45(84)49(40(79)34(19-69)95-58)98-54-42(81)38(77)31(73)20-89-54/h9,26-27,29-60,69-86,88H,10-25H2,1-8H3/t26-,27-,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-,65+,66+,67-,68+/m0/s1 |
| InChI Key | KJUQTZDRNXFTJF-YLANAHPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C68H110O34 |
| Molecular Weight | 1471.60 g/mol |
| Exact Mass | 1470.6878506 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | -4.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7ae59fb0-85ab-11ee-b615-95121e3c6847.jpg "2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 | 99.12% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 99.06% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.80% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.08% | 96.77% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.84% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.59% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.00% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.64% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.70% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.64% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.97% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.43% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.42% | 97.25% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.41% | 92.78% |
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.
| Eschenbachia blinii |
| PubChem | 21592379 |
| LOTUS | LTS0204590 |
| wikiData | Q105141977 |