N-[6-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide
Internal ID | ad871d14-8b54-431b-b632-bbc58d0ea048 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | N-[6-[3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-3-methylbutanamide |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)OC7C(C(C(CO7)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)OC7C(C(C(CO7)O)O)O)O)O |
InChI | InChI=1S/C49H83NO17/c1-22(2)16-35(55)50-19-23(3)8-11-31(52)24(4)36-32(53)18-30-28-10-9-26-17-27(12-14-48(26,6)29(28)13-15-49(30,36)7)64-46-42(61)40(59)43(34(20-51)65-46)66-47-44(39(58)37(56)25(5)63-47)67-45-41(60)38(57)33(54)21-62-45/h22-30,32-34,36-47,51,53-54,56-61H,8-21H2,1-7H3,(H,50,55) |
InChI Key | AUNMQINLVHJCMT-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C49H83NO17 |
Molecular Weight | 958.20 g/mol |
Exact Mass | 957.56610018 g/mol |
Topological Polar Surface Area (TPSA) | 284.00 Ų |
XlogP | 1.40 |
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 | 98.32% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.84% | 95.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.54% | 96.38% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.99% | 98.05% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.40% | 95.58% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.72% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.31% | 97.29% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.25% | 98.10% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.16% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.58% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.08% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.63% | 97.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.10% | 95.36% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.53% | 96.21% |
CHEMBL204 | P00734 | Thrombin | 87.09% | 96.01% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.89% | 92.50% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.50% | 95.71% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.21% | 90.71% |
CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.76% | 96.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.95% | 82.50% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.59% | 92.98% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.39% | 82.69% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.37% | 97.86% |
CHEMBL5028 | O14672 | ADAM10 | 84.30% | 97.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.19% | 96.47% |
CHEMBL233 | P35372 | Mu opioid receptor | 82.62% | 97.93% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.55% | 96.25% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.45% | 96.90% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.11% | 99.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.08% | 94.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.46% | 100.00% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.23% | 100.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.18% | 95.83% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.15% | 95.50% |
CHEMBL220 | P22303 | Acetylcholinesterase | 80.60% | 94.45% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
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 | 162953936 |
LOTUS | LTS0115187 |
wikiData | Q104919058 |