(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-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-5-hydroxy-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 | 52ece8b8-4f19-4148-973e-f8dacfc19ac5 |
| 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,5S,6R)-2-[(2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-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-5-hydroxy-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) | CC1CC(C2(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)OC1)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4CC=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)OC1)O |
| InChI | InChI=1S/C44H70O18/c1-18-12-28(47)44(56-16-18)20(3)43(54)29(62-44)14-25-23-7-6-21-13-22(8-10-41(21,4)24(23)9-11-42(25,43)5)58-40-37(61-39-35(53)33(51)30(48)19(2)57-39)36(32(50)27(15-45)59-40)60-38-34(52)31(49)26(46)17-55-38/h6,18-20,22-40,45-54H,7-17H2,1-5H3/t18-,19-,20-,22-,23?,24-,25-,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-,43+,44-/m0/s1 |
| InChI Key | NINXZCCVHCVBGB-CUAHSAORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O18 |
| Molecular Weight | 887.00 g/mol |
| Exact Mass | 886.45621538 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-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-5-hydroxy-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/2023/11/875d0620-87a7-11ee-944d-3b218d95dc48.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-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-5-hydroxy-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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.16% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.95% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.13% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.75% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.69% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.12% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.12% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.74% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.89% | 89.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.70% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.75% | 94.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.26% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.12% | 94.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.94% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.67% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.04% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.51% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.36% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.34% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.22% | 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 myriacanthum |
| PubChem | 163189918 |
| LOTUS | LTS0190248 |
| wikiData | Q105179913 |