(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | ef356d2b-4bc2-43a3-9c42-35b500e27957 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[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](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)O[C@H]1OC |
| InChI | InChI=1S/C45H72O18/c1-19-9-14-44(63-38(19)55-6)21(3)45(54)29(62-44)16-26-24-8-7-22-15-23(10-12-42(22,4)25(24)11-13-43(26,45)5)58-41-37(61-40-35(53)33(51)30(48)20(2)57-40)36(32(50)28(17-46)59-41)60-39-34(52)31(49)27(47)18-56-39/h7,19-21,23-41,46-54H,8-18H2,1-6H3/t19-,20+,21-,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 | KHFXPJDROWSYEF-MZKWCCRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H72O18 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/76163970-8561-11ee-a322-c77aad3b6de2.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 | 98.85% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.79% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.69% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.32% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.34% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.85% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.50% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.12% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.07% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.99% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.94% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.26% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.14% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.53% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.51% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.35% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.53% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.14% | 89.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.40% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
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 americanum |
| PubChem | 101000600 |
| LOTUS | LTS0190441 |
| wikiData | Q105141131 |