(2R,3S,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 5091d797-8517-45fe-becf-0d58fb599a03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3S,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
| 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[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@@H]([C@@H]([C@H](O9)C)O)O)O)C)C)C)NC1 |
| InChI | InChI=1S/C45H75NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h19-42,46-55H,6-18H2,1-5H3/t19-,20+,21-,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+/m1/s1 |
| InChI Key | XNTJUYPUBZGGOU-VVXFVUTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H75NO16 |
| Molecular Weight | 886.10 g/mol |
| Exact Mass | 885.50858530 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a0df1e0-859d-11ee-b150-d39865461e9b.jpg "2D Structure of (2R,3S,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 98.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.80% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.99% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.39% | 98.10% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.36% | 97.31% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.86% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.75% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.32% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.88% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.57% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.25% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 88.29% | 96.67% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.93% | 97.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.41% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.15% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.19% | 95.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.70% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.33% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.89% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 83.39% | 96.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.81% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.59% | 97.79% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.71% | 93.18% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.40% | 98.99% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.29% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.24% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.13% | 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.
| Solanum tuberosum |
| PubChem | 162882767 |
| LOTUS | LTS0152896 |
| wikiData | Q105331951 |