2-[[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1cfcab82-73f8-4273-9976-664ee00a8283 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C33H53NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-23,25-31,35-39H,5,7-16H2,1-4H3 |
| InChI Key | TVYPZWCCOPYBIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H53NO7 |
| Molecular Weight | 575.80 g/mol |
| Exact Mass | 575.38220303 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 2-[[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0d848cd0-857c-11ee-8080-734d9e7dc20a.jpg "2D Structure of 2-[[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-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 | 98.99% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.67% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.15% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.46% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.68% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.62% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.56% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 80.75% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.08% | 97.33% |
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 spirale |
| PubChem | 163025298 |
| LOTUS | LTS0086890 |
| wikiData | Q105265641 |