[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl] acetate
| Internal ID | b23e774b-a754-448b-af4a-8df51c550e42 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H82O23/c1-21-8-13-52(66-19-21)22(2)34-30(75-52)15-28-26-7-6-24-14-25(9-11-50(24,4)27(26)10-12-51(28,34)5)68-48-44(67-23(3)56)41(64)42(33(18-55)71-48)72-49-45(74-47-40(63)38(61)36(59)31(16-53)69-47)43(37(60)32(17-54)70-49)73-46-39(62)35(58)29(57)20-65-46/h6,21-22,25-49,53-55,57-64H,7-20H2,1-5H3 |
| InChI Key | QLNNJPNPPJBURT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O23 |
| Molecular Weight | 1075.20 g/mol |
| Exact Mass | 1074.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/82c89440-86d0-11ee-b32b-3555bee033ad.jpg "2D Structure of [4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.34% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.32% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.73% | 94.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.55% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.99% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.51% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.41% | 89.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.19% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.57% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.54% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.98% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.40% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.17% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.53% | 93.56% |
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.
| Polygonatum sibiricum |
| PubChem | 73047289 |
| LOTUS | LTS0064372 |
| wikiData | Q105223677 |