3-[7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
| Internal ID | 6ebb86b6-e812-4cc8-b41a-4eac72dab61a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)O)OC)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)O)OC)O |
| InChI | InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3 |
| InChI Key | LVGNJQMAMYJAIL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O9 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 3-[7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a3e606b0-861f-11ee-b629-f5e4c50655c0.jpg "2D Structure of 3-[7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-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 | 96.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.30% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.29% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.42% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.84% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.94% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.87% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.40% | 92.94% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.44% | 81.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.75% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.77% | 100.00% |
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.
| Cerbera manghas |
| Cerbera odollam |
| PubChem | 199623 |
| LOTUS | LTS0127822 |
| wikiData | Q105157848 |