Solamargine
Internal ID | 57d68264-c0b7-46ad-9d25-27c05f4bcd21 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-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-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)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)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/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 | MBWUSSKCCUMJHO-ZGXDEBHDSA-N |
Popularity | 113 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 |
20311-51-7 |
Solamargin |
UNII-8KG991E7BN |
8KG991E7BN |
NSC 407810 |
CHEBI:9185 |
|A-Solanigrine |
SOLAMARIN, BETA |
beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))- |
C45H73NO15 |
There are more than 10 synonyms. If you wish to see them all click here. |
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 | 99.05% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.28% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.38% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.36% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.48% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.71% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.82% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.01% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.49% | 96.61% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.84% | 95.00% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.41% | 94.50% |
CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.46% | 94.75% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.27% | 97.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.88% | 95.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.98% | 100.00% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.63% | 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.
PubChem | 73611 |
NPASS | NPC122819 |
ChEMBL | CHEMBL443114 |
LOTUS | LTS0074638 |
wikiData | Q3489126 |