16-Hydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
| Internal ID | a311c9bf-fdb5-49e6-a2b1-94769ec01370 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 16-hydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60O18/c1-14-26(44)29(47)31(49)36(52-14)57-33-32(56-35-30(48)27(45)21(43)13-51-35)28(46)23(12-41)54-37(33)55-24-9-16(42)8-15-4-5-17-19(39(15,24)3)6-7-38(2)20(17)10-22-25(38)18(11-40)34(50)53-22/h4,14,16-33,35-37,40-49H,5-13H2,1-3H3 |
| InChI Key | VEBKJZQPCDTUSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60O18 |
| Molecular Weight | 816.90 g/mol |
| Exact Mass | 816.37796506 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4cc11070-876e-11ee-bfca-1f508549b604.jpg "2D Structure of 16-Hydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one")
| 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 | 97.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.86% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 96.78% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.17% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.98% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.69% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.68% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.21% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.61% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.89% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.06% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.28% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.94% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.74% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.00% | 90.08% |
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.
| Paris chinensis |
| PubChem | 74317168 |
| LOTUS | LTS0083793 |
| wikiData | Q105284495 |