[(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 75c57bff-4cc0-46ed-8478-61d0bd19b84e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)C)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)COC(=O)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC |
| InChI | InChI=1S/C54H88O24/c1-22(20-70-48-42(64)40(62)36(58)24(3)71-48)10-15-54(68-7)23(2)35-31(78-54)17-30-28-9-8-26-16-27(11-13-52(26,5)29(28)12-14-53(30,35)6)72-50-44(66)46(38(60)33(19-56)74-50)77-51-45(67)47(39(61)34(75-51)21-69-25(4)57)76-49-43(65)41(63)37(59)32(18-55)73-49/h8,22-24,27-51,55-56,58-67H,9-21H2,1-7H3/t22-,23-,24-,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+,53+,54+/m0/s1 |
| InChI Key | YWTWKBDDKZZCIH-YDMQETMZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H88O24 |
| Molecular Weight | 1121.30 g/mol |
| Exact Mass | 1120.56655367 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/99a85bd0-8399-11ee-85e9-3389222ea68f.jpg "2D Structure of [(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 | 99.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.43% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.47% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.07% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.12% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.67% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.56% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.36% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.19% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.72% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.68% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.85% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.01% | 95.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.82% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.71% | 94.75% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 80.38% | 87.38% |
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.
| Helleborus viridis |
| PubChem | 163042561 |
| LOTUS | LTS0169615 |
| wikiData | Q105367324 |