(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-methoxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 19b306e3-e9c7-4977-b011-3802ad69585b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-methoxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3C(C=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)OC)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)OC)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C52H84O23/c1-20-32-28(74-52(20)13-12-49(4,75-52)19-66-45-39(61)38(60)35(57)29(17-53)70-45)16-26-31-25(9-11-51(26,32)6)50(5)10-8-24(14-23(50)15-27(31)65-7)69-48-44(73-47-41(63)37(59)34(56)22(3)68-47)42(64)43(30(18-54)71-48)72-46-40(62)36(58)33(55)21(2)67-46/h15,20-22,24-48,53-64H,8-14,16-19H2,1-7H3/t20-,21-,22-,24-,25-,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51-,52-/m0/s1 |
| InChI Key | DYVAXAUOLHCWSG-XHCXKHOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H84O23 |
| Molecular Weight | 1077.20 g/mol |
| Exact Mass | 1076.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-methoxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9583a9d0-85c4-11ee-9018-39abfa1fcedc.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-methoxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 99.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.04% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.06% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.84% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.71% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.65% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.61% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.38% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.90% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.10% | 96.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.44% | 95.83% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.18% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.30% | 86.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.89% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.03% | 86.92% |
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 | 162859167 |
| LOTUS | LTS0187484 |
| wikiData | Q104991612 |