(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-6-hydroxy-4-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 44201134-0b48-4ee4-adbe-676dd163cb66 |
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)-6-hydroxy-4-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(OC(C6OC7C(C(C(C(O7)C)O)O)O)O)CO)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19C(CC(CN9)CO)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H](O[C@H]([C@@H]6O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19[C@H](C[C@H](CN9)CO)O |
InChI | InChI=1S/C45H73NO17/c1-18-30-27(63-45(18)29(49)12-21(16-47)15-46-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-38-37(61-41-35(54)33(52)31(50)19(2)57-41)28(17-48)60-40(56)39(38)62-42-36(55)34(53)32(51)20(3)58-42/h6,18-21,23-42,46-56H,7-17H2,1-5H3/t18-,19-,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-/m0/s1 |
InChI Key | RWAGPGKPGJGYOT-FJOMTSJQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H73NO17 |
Molecular Weight | 900.10 g/mol |
Exact Mass | 899.48784986 g/mol |
Topological Polar Surface Area (TPSA) | 279.00 Ų |
XlogP | -1.10 |
There are no found synonyms. |
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 | 99.18% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.13% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.96% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.54% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.85% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.22% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.50% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.82% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.79% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.74% | 94.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.58% | 96.61% |
CHEMBL237 | P41145 | Kappa opioid receptor | 87.88% | 98.10% |
CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.57% | 91.71% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.39% | 94.75% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.91% | 94.23% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.47% | 97.79% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.32% | 96.43% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.09% | 95.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.06% | 95.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.16% | 97.33% |
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 donianum |
PubChem | 162951557 |
LOTUS | LTS0048569 |
wikiData | Q105246405 |