(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | 8cd71137-d7b7-4416-9f5b-fc67a1870247 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O9/c1-17-25(34)26(36-3)27(37-4)28(39-17)40-20-7-11-30(16-32)19(14-20)5-6-23-22(30)8-10-29(2)21(9-12-31(23,29)35)18-13-24(33)38-15-18/h13,16-17,19-23,25-28,34-35H,5-12,14-15H2,1-4H3/t17-,19-,20+,21-,22+,23-,25+,26+,27-,28+,29-,30-,31+/m1/s1 |
| InChI Key | RWMIDFKXUZOZMK-NZIGLFCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O9 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d2bf42c0-86b1-11ee-a146-9d452b5b6b7f.jpg "2D Structure of (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde")
| 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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.09% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.07% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.13% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.89% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.54% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.35% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.88% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.05% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.61% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.86% | 91.38% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.32% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.45% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.99% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
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.
| Streblus asper |
| PubChem | 162882272 |
| LOTUS | LTS0192882 |
| wikiData | Q105246572 |