(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Internal ID | c9082859-89b3-42a5-9d77-14bb92ef328f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 |
InChI | InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(60-41-38(54)35(51)32(48)22(4)57-41)36(52)33(49)29(59-42)18-55-40-37(53)34(50)31(47)21(3)56-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,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 | BIMWFUACEQGSPS-GREHKBOHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H73NO15 |
Molecular Weight | 868.10 g/mol |
Exact Mass | 867.49802062 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 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 | 99.07% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.24% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.00% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.75% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.44% | 89.05% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.87% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.15% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.59% | 95.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.33% | 93.04% |
CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 82.58% | 97.78% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.43% | 92.94% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.40% | 97.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.17% | 96.61% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.94% | 96.43% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.07% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.02% | 92.50% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.82% | 86.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.03% | 94.75% |
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 abutiloides |
PubChem | 163009760 |
LOTUS | LTS0144658 |
wikiData | Q104936628 |