(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13R,16S)-3,3'-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-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 882de8db-ad5b-401e-bb09-cd6493b3cd3b |
| 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-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13R,16S)-3,3'-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-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1)O |
| InChI | InChI=1S/C51H82O24/c1-18-12-28(55)51(66-17-18)19(2)29-42(75-51)34(59)30-23-7-6-21-13-22(8-10-49(21,4)24(23)9-11-50(29,30)5)68-47-44(74-45-38(63)35(60)31(56)20(3)67-45)40(65)41(27(16-54)71-47)72-48-43(37(62)33(58)26(15-53)70-48)73-46-39(64)36(61)32(57)25(14-52)69-46/h6,18-20,22-48,52-65H,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+,45-,46-,47+,48-,49-,50+,51-/m0/s1 |
| InChI Key | AAPSZLCCNBGNKB-OHUYLVSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H82O24 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13R,16S)-3,3'-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-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/792cfc70-836b-11ee-9b04-117b2d1c50b0.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13R,16S)-3,3'-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-4-hydroxy-6-(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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.33% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.37% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.17% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.24% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.08% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.19% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.95% | 97.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.77% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.49% | 97.36% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.38% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.37% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.94% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.88% | 89.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.81% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.73% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.48% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.52% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.25% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 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 laxum |
| PubChem | 101995325 |
| LOTUS | LTS0214990 |
| wikiData | Q104908281 |