[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate
| Internal ID | b72ecc5e-1a1b-4abb-a6ed-eff507324c6a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)C)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC(=O)C)C)C)C)OC1 |
| InChI | InChI=1S/C52H82O24/c1-20-8-11-52(67-18-20)21(2)34-29(76-52)14-27-25-7-6-23-12-24(13-33(68-22(3)56)51(23,5)26(25)9-10-50(27,34)4)69-47-42(65)39(62)43(32(17-55)72-47)73-49-45(75-48-41(64)38(61)36(59)30(15-53)70-48)44(37(60)31(16-54)71-49)74-46-40(63)35(58)28(57)19-66-46/h6,20-21,24-49,53-55,57-65H,7-19H2,1-5H3/t20-,21-,24+,25+,26-,27-,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+/m0/s1 |
| InChI Key | NNFPCHSMSQYLNS-ZLNUUIRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O24 |
| Molecular Weight | 1091.20 g/mol |
| Exact Mass | 1090.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0e2648a0-860c-11ee-aae2-4bce79e5b46e.jpg "2D Structure of [(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-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 | 99.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.99% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.07% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.54% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.29% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.92% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.62% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.14% | 94.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.55% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.42% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.80% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.96% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.83% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.47% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.31% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.04% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
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 | 11600584 |
| LOTUS | LTS0210013 |
| wikiData | Q105182118 |