(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 82814811-8964-419b-9693-889ebbc1c3ed |
| 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,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)OC2C(C(C(C(O2)C)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=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C50H80O21/c1-20-8-13-50(63-18-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)65-47-43(70-45-38(59)36(57)33(54)22(3)64-45)39(60)41(31(17-52)67-47)68-46-40(61)42(35(56)30(16-51)66-46)69-44-37(58)34(55)28(53)19-62-44/h6,20-22,24-47,51-61H,7-19H2,1-5H3/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-/m1/s1 |
| InChI Key | DYAJQSYEQXVRFW-HPDGWUOHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H80O21 |
| Molecular Weight | 1017.20 g/mol |
| Exact Mass | 1016.51920956 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8fdcbb50-875d-11ee-86ba-2d4ad0afd5fb.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-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 | 98.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.16% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.89% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.71% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.03% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.36% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.42% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.56% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.24% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.72% | 92.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.49% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.75% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.04% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.80% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.42% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.15% | 91.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.48% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.36% | 86.92% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.08% | 91.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
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.
| Balanites aegyptiaca |
| PubChem | 10953190 |
| LOTUS | LTS0078154 |
| wikiData | Q104667960 |