(2R)-N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide
| Internal ID | caad82ee-7f1e-44e3-9d0d-f72c0019552e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R)-N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide |
| SMILES (Canonical) | CCC(C)C(=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)OC7C(C(C(CO7)O)O)O)O)O)C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C)O |
| InChI | InChI=1S/C49H83NO17/c1-8-23(3)44(61)50-19-22(2)9-12-31(52)24(4)35-32(53)18-30-28-11-10-26-17-27(13-15-48(26,6)29(28)14-16-49(30,35)7)64-46-41(60)39(58)42(34(20-51)65-46)66-47-43(38(57)36(55)25(5)63-47)67-45-40(59)37(56)33(54)21-62-45/h22-30,32-43,45-47,51,53-60H,8-21H2,1-7H3,(H,50,61)/t22-,23-,24-,25+,26+,27+,28-,29+,30+,32-,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,43-,45+,46-,47+,48+,49+/m1/s1 |
| InChI Key | BSGSYVLWGDQPMA-ZKTCGAIWSA-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 | 1.50 |
| There are no found synonyms. |
![2D Structure of (2R)-N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/36e80130-8603-11ee-a3d6-75274cd8b476.jpg "2D Structure of (2R)-N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]-2-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.07% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.10% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.13% | 98.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.24% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.98% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.99% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.74% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.81% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.99% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.26% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 91.09% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.08% | 82.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.06% | 95.36% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.65% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.24% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.93% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.91% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.87% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 87.63% | 99.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.47% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.38% | 89.92% |
| CHEMBL5028 | O14672 | ADAM10 | 85.90% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.88% | 96.90% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.55% | 97.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.36% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.58% | 96.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.36% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.11% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.20% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.95% | 98.46% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.80% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.18% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.00% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.54% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.24% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.12% | 98.57% |
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 | 163103572 |
| LOTUS | LTS0151734 |
| wikiData | Q104945245 |