17-(7-Hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
| Internal ID | 02f3d018-ec24-4555-b33e-bbc0f7d46813 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O9/c1-17(15-34)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)41-31-30(40)29(39)28(38)26(16-35)42-31/h6,17-18,20-23,26-31,34-35,38-40H,5,7-16H2,1-4H3 |
| InChI Key | HIEQVPIRIOZQAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O9 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/4c4d4300-85b9-11ee-b083-b9f13140e970.jpg "2D Structure of 17-(7-Hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.78% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.90% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.42% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.16% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.80% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.29% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.84% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.77% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.66% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.22% | 93.18% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.80% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
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 olfersiana |
| PubChem | 163034007 |
| LOTUS | LTS0096751 |
| wikiData | Q105028811 |