(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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 | 0938e469-d91f-4790-bf7e-e1093d47adbc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)O)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@]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)C)O)O)O)O)O)C)C)O)C)OC1 |
| InChI | InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)30(43)33(26(16-40)50-35)51-34-31(44)29(42)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1 |
| InChI Key | ZHEVXAVOTWWEAQ-PVOCJYPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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/2023/11/61cace80-858f-11ee-90d3-7b3aa3490ae0.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.78% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.85% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.29% | 97.53% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.08% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.40% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.54% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.99% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.81% | 94.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.77% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.52% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.83% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.55% | 94.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.45% | 89.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.27% | 94.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.74% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.65% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.15% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.15% | 95.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.88% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.62% | 96.39% |
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.
| Dioscorea floribunda |
| Trillium erectum |
| PubChem | 101615585 |
| LOTUS | LTS0219810 |
| wikiData | Q105375680 |