(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5'R,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxane-3,4,5-triol
Internal ID | 65e2ce6c-bc85-4651-82f1-5c64e8914ac9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5'R,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)NC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)CC4[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)O)C)C)C)NC1 |
InChI | InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30-,31+,32+,33-/m1/s1 |
InChI Key | XMLLJGHZPHTUKK-XARICSCJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H53NO7 |
Molecular Weight | 575.80 g/mol |
Exact Mass | 575.38220303 g/mol |
Topological Polar Surface Area (TPSA) | 121.00 Ų |
XlogP | 3.80 |
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 | 99.11% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.30% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.96% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.02% | 94.45% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.56% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.10% | 97.79% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.10% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.92% | 94.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.49% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 82.82% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.54% | 96.21% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.15% | 95.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.01% | 98.10% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.97% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.27% | 92.50% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.19% | 96.67% |
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 umbelliferum |
PubChem | 145865139 |
LOTUS | LTS0050886 |
wikiData | Q105331197 |