[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
| Internal ID | d1363b4c-404b-4133-b355-7129f4cb0c0f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(C)O)O)C)OC(=O)C9=CC=CC=C9)C)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]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)([C@H](C)O)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O |
| InChI | InChI=1S/C54H82O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)62/h10-15,27-31,34-48,55-58,60-62H,16-26H2,1-9H3/t27-,28-,29-,30-,31+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50+,51-,52-,53+,54-/m1/s1 |
| InChI Key | VUVPXXMCGKWUBI-PUZACMTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O19 |
| Molecular Weight | 1035.20 g/mol |
| Exact Mass | 1034.54503038 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e6298b10-86ca-11ee-afaf-ede2d1912b6f.jpg "2D Structure of [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate")
| 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 | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.74% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.19% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.50% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.49% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.44% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.66% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.61% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.41% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.18% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.87% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.90% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.19% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.13% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.60% | 95.93% |
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.
| Asclepias curassavica |
| PubChem | 162949559 |
| LOTUS | LTS0223421 |
| wikiData | Q105297474 |