16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
| Internal ID | 155f1c14-d14e-453a-a1fe-c61a421019e1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3 |
| InChI Key | CEOFBCAKZKYATO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H82O26 |
| Molecular Weight | 1111.20 g/mol |
| Exact Mass | 1110.50943272 g/mol |
| Topological Polar Surface Area (TPSA) | 413.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/ea46f700-85e9-11ee-bcee-3bf4734a5878.jpg "2D Structure of 16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-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 | 97.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.08% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.57% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.38% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.26% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.63% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.05% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.07% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.93% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.30% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.69% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.02% | 98.95% |
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.
| Solanum nigrum |
| PubChem | 73236876 |
| LOTUS | LTS0216761 |
| wikiData | Q104955910 |