[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
| Internal ID | 63a86498-8534-44c1-a3bc-bca10612358b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(C)OC(=O)C8=CN=CC=C8)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)([C@H](C)OC(=O)C8=CN=CC=C8)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)OC)O |
| InChI | InChI=1S/C57H79NO17/c1-32-49(60)40(65-7)27-47(68-32)74-51-34(3)70-48(29-42(51)67-9)75-50-33(2)69-46(28-41(50)66-8)72-39-20-21-53(5)38(26-39)19-22-56(63)43(53)30-44(73-45(59)18-17-36-14-11-10-12-15-36)54(6)55(62,23-24-57(54,56)64)35(4)71-52(61)37-16-13-25-58-31-37/h10-19,25,31-35,39-44,46-51,60,62-64H,20-24,26-30H2,1-9H3/b18-17+/t32-,33-,34-,35+,39+,40-,41+,42-,43-,44-,46+,47+,48+,49-,50-,51-,53+,54-,55-,56+,57-/m1/s1 |
| InChI Key | MMLRUZXTVDXRQT-HFGPCSOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H79NO17 |
| Molecular Weight | 1050.20 g/mol |
| Exact Mass | 1049.53480005 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6e7f7120-8654-11ee-b8eb-397540241124.jpg "2D Structure of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.42% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.40% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.91% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.89% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.65% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.25% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.96% | 83.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.68% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.50% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.44% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 89.83% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.47% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.84% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.28% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.90% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.88% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.34% | 92.98% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.80% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.51% | 89.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.09% | 85.31% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.48% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.88% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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.
| Orthosia guilleminiana |
| PubChem | 10843716 |
| LOTUS | LTS0212004 |
| wikiData | Q105167865 |