(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 540d2746-f40f-4ac7-87ae-fdbcdb85f8d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)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(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3/t18-,19-,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 | CZBXLGUXHJJJMB-SHDPJKJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O18 |
| Molecular Weight | 889.00 g/mol |
| Exact Mass | 888.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e1d27e70-8667-11ee-8c74-0394fbfb83de.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.91% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 95.26% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.87% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.13% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.94% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.10% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.96% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.78% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.98% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.16% | 95.58% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.05% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.27% | 95.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.68% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.77% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.50% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.41% | 89.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.94% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.68% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.12% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.93% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.66% | 95.83% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.55% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.49% | 92.98% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.02% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.02% | 91.24% |
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.
| Yucca schidigera |
| PubChem | 21603430 |
| LOTUS | LTS0169340 |
| wikiData | Q104972637 |