N-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide
Internal ID | 554f3b7b-c0e3-4fd1-a081-5647d5f71659 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | N-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide |
SMILES (Canonical) | CCCC(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O |
SMILES (Isomeric) | CCCC(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O |
InChI | InChI=1S/C43H73NO13/c1-7-8-32(48)44-19-21(2)9-12-29(46)22(3)33-30(47)18-28-26-11-10-24-17-25(13-15-42(24,5)27(26)14-16-43(28,33)6)55-41-38(53)36(51)39(31(20-45)56-41)57-40-37(52)35(50)34(49)23(4)54-40/h21-28,30-31,33-41,45,47,49-53H,7-20H2,1-6H3,(H,44,48) |
InChI Key | CAAZAEDZLMPWRX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H73NO13 |
Molecular Weight | 812.00 g/mol |
Exact Mass | 811.50819138 g/mol |
Topological Polar Surface Area (TPSA) | 225.00 Ų |
XlogP | 2.50 |
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 | 98.33% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
CHEMBL220 | P22303 | Acetylcholinesterase | 97.08% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.98% | 96.61% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.88% | 95.58% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.15% | 95.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.09% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.53% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.51% | 96.21% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.38% | 98.05% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.18% | 97.29% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.54% | 97.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.46% | 98.10% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.98% | 95.36% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 89.91% | 89.92% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.39% | 96.77% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.87% | 91.19% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.19% | 98.46% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.16% | 92.50% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.75% | 82.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.21% | 100.00% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.97% | 99.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.15% | 95.93% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.10% | 97.79% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.04% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.37% | 96.43% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.73% | 97.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.59% | 94.33% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.37% | 92.86% |
CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.86% | 96.33% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.85% | 95.71% |
CHEMBL299 | P17252 | Protein kinase C alpha | 83.72% | 98.03% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.85% | 95.83% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.58% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.46% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.17% | 89.05% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.79% | 96.90% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.72% | 85.31% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.20% | 96.28% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.11% | 96.25% |
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 | 85373000 |
LOTUS | LTS0256823 |
wikiData | Q104950871 |