[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,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 | fe18d2ae-e5c2-40c7-8e19-dd7b91d21319 |
| 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)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,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/C67H108O34/c1-26-46(95-55-43(82)47(33(75)22-90-55)96-59-51(85)67(87,24-70)25-92-59)49(98-54-42(81)38(77)31(73)20-89-54)45(84)56(93-26)99-50-39(78)32(74)21-91-58(50)101-60(86)66-14-12-61(2,3)16-28(66)27-8-9-36-62(4)17-29(71)52(63(5,23-69)35(62)10-11-65(36,7)64(27,6)13-15-66)100-57-44(83)48(40(79)34(18-68)94-57)97-53-41(80)37(76)30(72)19-88-53/h8,26,28-59,68-85,87H,9-25H2,1-7H3/t26-,28-,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-,62-,63-,64+,65+,66-,67+/m0/s1 |
| InChI Key | IJLQJYVGUSRPHQ-CBUASCMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C67H108O34 |
| Molecular Weight | 1457.60 g/mol |
| Exact Mass | 1456.6722005 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | -4.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,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/2023/11/808355c0-8569-11ee-bd7f-8f5c2965b4f8.jpg "2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,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 | 99.10% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 98.90% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.86% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.29% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.75% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.90% | 92.98% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.47% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.29% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.64% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.10% | 95.93% |
| 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 | 86.00% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.91% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.31% | 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 | 101093440 |
| LOTUS | LTS0219568 |
| wikiData | Q105113984 |