(2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 883d09e1-ed8e-41f8-af53-2d5ae0bd23be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-38(59-40-36(51)32(47)27(45)17-53-40)35(50)33(48)29(58-41)18-54-39-37(52)34(49)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+/m0/s1 |
| InChI Key | IQBHARDQXOLZQB-RUFDCJACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O16 |
| Molecular Weight | 857.00 g/mol |
| Exact Mass | 856.48203620 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ca7ba2b0-860b-11ee-9bbd-f18b7e028fe1.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-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 | 98.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.96% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.01% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.58% | 91.49% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.06% | 97.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.64% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.43% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 90.18% | 96.01% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 90.10% | 97.78% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.00% | 97.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.05% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.04% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.95% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.22% | 89.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.99% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.63% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.16% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.79% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.33% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.60% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.81% | 80.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.23% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.76% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.64% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.48% | 96.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.39% | 93.10% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.23% | 100.00% |
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.
| Asparagus racemosus |
| PubChem | 163097816 |
| LOTUS | LTS0255722 |
| wikiData | Q105117639 |