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]-3-methylbutanamide
| Internal ID | 29133c69-8353-4e6d-9fed-efd38362c454 |
| 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]-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)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)O)O)O |
| InChI | InChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49) |
| InChI Key | GFQILTPWOINTFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H75NO13 |
| Molecular Weight | 826.10 g/mol |
| Exact Mass | 825.52384145 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 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]-3-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/173b59c0-864d-11ee-8970-510c177c2b92.jpg "2D Structure of 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]-3-methylbutanamide")
| 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 | 98.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.49% | 96.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.73% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.84% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.18% | 98.10% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.43% | 95.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.39% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.07% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.04% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.47% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.35% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.59% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.55% | 96.61% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.25% | 95.36% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.18% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.72% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.49% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.19% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.93% | 96.77% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.77% | 96.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.62% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.02% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.18% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.00% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.81% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 82.79% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.06% | 92.98% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.97% | 99.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.87% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.75% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.92% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.64% | 96.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.43% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.32% | 82.69% |
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 | 74822847 |
| LOTUS | LTS0243400 |
| wikiData | Q105007718 |