N-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,16R,17R)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
Internal ID | e2a2b7d4-e812-4a5d-b861-ebc2718af800 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | N-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,16R,17R)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(=O)CCC(C)CNC(=O)C)O)C)C)CO)OC7C(C(C(CO7)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]([C@@H]6[C@H](C)C(=O)CC[C@@H](C)CNC(=O)C)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O |
InChI | InChI=1S/C46H75NO17/c1-20(17-47-23(4)49)7-10-29(50)21(2)33-30(51)16-28-26-9-8-24-15-25(11-13-45(24,5)27(26)12-14-46(28,33)6)61-43-39(58)37(56)40(32(18-48)62-43)63-44-41(36(55)34(53)22(3)60-44)64-42-38(57)35(54)31(52)19-59-42/h8,20-22,25-28,30-44,48,51-58H,7,9-19H2,1-6H3,(H,47,49)/t20-,21-,22+,25+,26-,27+,28+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,45+,46+/m1/s1 |
InChI Key | CUMOVBHYOAOTHH-UEXUMAGCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H75NO17 |
Molecular Weight | 914.10 g/mol |
Exact Mass | 913.50349992 g/mol |
Topological Polar Surface Area (TPSA) | 284.00 Ų |
XlogP | -0.70 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.63% | 95.00% |
CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.78% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.17% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.87% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.75% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 88.01% | 97.50% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.67% | 95.58% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.48% | 96.38% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.39% | 92.50% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.07% | 98.05% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.98% | 93.56% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.00% | 96.90% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.80% | 96.61% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.50% | 97.50% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.33% | 89.67% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 82.06% | 98.59% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.91% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.52% | 97.29% |
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 | 162943789 |
LOTUS | LTS0237559 |
wikiData | Q104970376 |