[6-[[5-(4,5-Dihydroxy-3,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
| Internal ID | fc71ada2-5f9b-46e8-8237-6a71b3739e3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [6-[[5-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(OC1OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)C)O)O |
| SMILES (Isomeric) | CC1C(C(C(OC1OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)C)O)O |
| InChI | InChI=1S/C49H80O17/c1-21(2)24-10-15-49(17-16-47(8)25(31(24)49)18-26(51)40-46(7)13-12-30(52)45(5,6)29(46)11-14-48(40,47)9)44(60)66-43-37(58)35(56)34(55)28(64-43)20-61-42-38(59)36(57)39(27(19-50)63-42)65-41-22(3)32(53)33(54)23(4)62-41/h22-43,50-59H,1,10-20H2,2-9H3 |
| InChI Key | FRURSCAOYGZJMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H80O17 |
| Molecular Weight | 941.10 g/mol |
| Exact Mass | 940.53955108 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [6-[[5-(4,5-Dihydroxy-3,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a9c157c0-8426-11ee-a366-f1cead7e4191.jpg "2D Structure of [6-[[5-(4,5-Dihydroxy-3,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 | 98.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.66% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.61% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.78% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.67% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.28% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.95% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.78% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.23% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.79% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.80% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.67% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.95% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.72% | 97.36% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.25% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.14% | 96.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.91% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.26% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.96% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.56% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.25% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
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 brachypus |
| PubChem | 162863857 |
| LOTUS | LTS0042369 |
| wikiData | Q105000450 |