1-[(3S,8S,9R,10R,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | 21dc5bc9-73a1-4268-b81f-0f1f56c857fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[(3S,8S,9R,10R,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC)OC)OC |
| InChI | InChI=1S/C62H102O25/c1-28(64)36-16-19-62(70)60(36,8)44(65)26-43-59(7)17-15-35(20-34(59)14-18-61(43,62)69)81-45-21-37(71-9)53(29(2)76-45)83-46-22-38(72-10)54(30(3)77-46)84-47-23-39(73-11)55(31(4)78-47)85-48-24-40(74-12)56(32(5)79-48)86-49-25-41(75-13)57(33(6)80-49)87-58-52(68)51(67)50(66)42(27-63)82-58/h14,29-33,35-58,63,65-70H,15-27H2,1-13H3/t29-,30-,31-,32-,33-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-/m1/s1 |
| InChI Key | HOUUJFPSDYVSNT-AGXYMMNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C62H102O25 |
| Molecular Weight | 1247.50 g/mol |
| Exact Mass | 1246.67101874 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,8S,9R,10R,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/7cd69740-85a0-11ee-b0bd-5d90a1211a9f.jpg "2D Structure of 1-[(3S,8S,9R,10R,12R,13S,14R,17R)-8,12,14-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.06% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.47% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.44% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.21% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.17% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.54% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.01% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.19% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.60% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.28% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
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 incarnata |
| PubChem | 10630205 |
| LOTUS | LTS0050757 |
| wikiData | Q105031545 |