(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 957d5c45-0e1c-44dd-80ef-4041784fb2d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)O)O)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]4C[C@@H]([C@]6([C@@]5(CC[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)C)O)O)O)O)O)C)O)O)C)C)OC1 |
| InChI | InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+/m0/s1 |
| InChI Key | GBRQGKIXYHHYOW-NFYXETJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 0.90 |
| 265092-98-6 |
| beta-D-Glucopyranoside, (3beta,5beta,6alpha,25S)-5,6-dihydroxyspirostan-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)- |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/78dda530-872b-11ee-ae2b-07c89c3fd5f9.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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 | 98.17% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.65% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.06% | 95.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.77% | 97.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.56% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.02% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.82% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.74% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.41% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.35% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.48% | 97.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.14% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.67% | 94.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.13% | 97.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.47% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.63% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.50% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.46% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.35% | 95.58% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.06% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.63% | 92.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.35% | 92.98% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.16% | 97.50% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.99% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.29% | 92.62% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.22% | 98.46% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.04% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.23% | 98.99% |
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.
| Allium tuberosum |
| PubChem | 10747676 |
| LOTUS | LTS0157245 |
| wikiData | Q105006045 |