16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,3',8,10-tetrol
| Internal ID | 07fefbe3-08cd-45cc-9fbe-c390cd9f9f82 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,3',8,10-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O16/c1-16-10-25(42)39(50-15-16)18(3)38(49)26(55-39)13-37(48)21-7-6-19-11-20(8-9-35(19,4)22(21)12-24(41)36(37,38)5)52-34-32(30(46)28(44)23(14-40)53-34)54-33-31(47)29(45)27(43)17(2)51-33/h6,16-18,20-34,40-49H,7-15H2,1-5H3 |
| InChI Key | VFFHIACKVGDJGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O16 |
| Molecular Weight | 786.90 g/mol |
| Exact Mass | 786.40378589 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,3',8,10-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/4077fba0-870f-11ee-a69e-19b129075fe8.jpg "2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,3',8,10-tetrol")
| 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 | 98.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.15% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.16% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.35% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.37% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.28% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.91% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.84% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.91% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.21% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.89% | 94.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.99% | 92.50% |
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.
| Dioscorea polygonoides |
| PubChem | 85298865 |
| LOTUS | LTS0201193 |
| wikiData | Q105285229 |