[(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-5-[(2R,3S,4R,6S)-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,9S,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-prop-1-en-2-yl-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
| Internal ID | fc7f37f1-a4e2-4d35-ae81-490145378a91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-5-[(2R,3S,4R,6S)-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,9S,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-prop-1-en-2-yl-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CC4C5C(C3(CC2)C)(CCC(C5(C(CC(=O)O4)O)C)C(=C)CO)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8CC(OC(C8O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3C[C@@H]4[C@H]5[C@]([C@@]3(CC2)C)(CC[C@H]([C@@]5([C@@H](CC(=O)O4)O)C)C(=C)CO)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8C[C@H](O[C@H]([C@H]8O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C48H74O20/c1-20(2)23-7-10-48(12-11-45(4)25(32(23)48)14-27-40-46(45,5)9-8-24(21(3)16-49)47(40,6)30(52)15-31(53)64-27)44(61)68-43-37(58)35(56)33(54)29(67-43)19-62-42-38(59)36(57)39(28(18-51)66-42)65-26-13-22(17-50)63-41(60)34(26)55/h22-30,32-43,49-52,54-60H,1,3,7-19H2,2,4-6H3/t22-,23-,24-,25+,26+,27+,28+,29+,30+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42?,43-,45+,46+,47+,48-/m0/s1 |
| InChI Key | SQBNDIOPWYEOSG-FFHCVMHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H74O20 |
| Molecular Weight | 971.10 g/mol |
| Exact Mass | 970.47734475 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-5-[(2R,3S,4R,6S)-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,9S,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-prop-1-en-2-yl-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/594579c0-8536-11ee-86c6-0393f2dabe7a.jpg "2D Structure of [(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-5-[(2R,3S,4R,6S)-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,9S,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-prop-1-en-2-yl-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.10% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.76% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 91.49% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.85% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.87% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.83% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.04% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.19% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.63% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.32% | 82.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.12% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.91% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.70% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.57% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.14% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.91% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.73% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.52% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.22% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.07% | 95.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.46% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 94.33% |
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.
| Eleutherococcus senticosus |
| PubChem | 163190196 |
| LOTUS | LTS0090575 |
| wikiData | Q105257751 |