[(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,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 4fe2eabd-b021-4bf1-a6fb-c6640433c17e |
| 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,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H89NO23/c1-32-52(85-47-28-41(76-8)53(33(2)79-47)86-58-51(70)55(77-9)54(34(3)80-58)87-57-50(69)49(68)48(67)42(31-65)83-57)40(75-7)27-46(78-32)82-39-20-21-59(5)38(26-39)19-22-62(73)43(59)29-44(84-45(66)18-17-36-14-11-10-12-15-36)60(6)61(72,23-24-63(60,62)74)35(4)81-56(71)37-16-13-25-64-30-37/h10-19,25,30,32-35,39-44,46-55,57-58,65,67-70,72-74H,20-24,26-29,31H2,1-9H3/b18-17+/t32-,33-,34-,35+,39+,40+,41-,42-,43-,44-,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+,60-,61-,62+,63-/m1/s1 |
| InChI Key | YWAGGVSQWDUWBG-QWCFIEMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C63H89NO23 |
| Molecular Weight | 1228.40 g/mol |
| Exact Mass | 1227.58253809 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 2.20 |
| 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,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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/2023/11/6089c870-8697-11ee-a8c9-efe286060238.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,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 98.93% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.70% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.18% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.16% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.63% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.30% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.76% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.88% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 89.94% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.60% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.32% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.21% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.77% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.58% | 97.36% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.78% | 89.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.43% | 83.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.03% | 89.44% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.78% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.00% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.63% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.01% | 93.56% |
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.
| Marsdenia tomentosa |
| PubChem | 10796429 |
| LOTUS | LTS0082974 |
| wikiData | Q105366378 |