(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | d78515e1-8f5c-4bda-befc-ecd61ea08ccb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H57NO7/c1-18-6-9-26(35(5)16-18)19(2)22-7-8-23-21-15-27(37)25-14-20(10-12-34(25,4)24(21)11-13-33(22,23)3)41-32-31(40)30(39)29(38)28(17-36)42-32/h18-26,28-32,36,38-40H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,28+,29+,30-,31+,32+,33-,34+/m0/s1 |
| InChI Key | GRPUWGWLJURVLD-XDRZRFODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H57NO7 |
| Molecular Weight | 591.80 g/mol |
| Exact Mass | 591.41350316 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/d11ea590-8838-11ee-b4e2-bbc08fe94cbd.jpg "2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.17% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.99% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.16% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.58% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.57% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.49% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.32% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.86% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.75% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.98% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.64% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.93% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.88% | 95.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.88% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.31% | 90.08% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.03% | 98.46% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.59% | 96.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.36% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.90% | 93.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.87% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.67% | 98.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.48% | 98.05% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.26% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.06% | 95.93% |
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.
| Fritillaria monantha |
| PubChem | 162819926 |
| LOTUS | LTS0078678 |
| wikiData | Q105016329 |