3-[9,10,17,22-tetrahydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
| Internal ID | 7bf4e69f-6988-47b7-a705-09a46b369ec3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[9,10,17,22-tetrahydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC12C(CCC1(C3CCC4CC5C(CC4(C3CC2O)CO)OC6(C(CC(OC6O5)CO)O)O)O)C7=CC(=O)OC7 |
| SMILES (Isomeric) | CC12C(CCC1(C3CCC4CC5C(CC4(C3CC2O)CO)OC6(C(CC(OC6O5)CO)O)O)O)C7=CC(=O)OC7 |
| InChI | InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3 |
| InChI Key | NPHHLSOQKLWOCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O11 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of 3-[9,10,17,22-tetrahydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/e4585850-85e1-11ee-b3d2-abc5214a9ba9.jpg "2D Structure of 3-[9,10,17,22-tetrahydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.79% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.70% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.61% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.78% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.83% | 91.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.34% | 98.46% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.20% | 92.32% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.05% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.11% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.91% | 93.40% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.47% | 92.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.42% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.63% | 94.75% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.44% | 98.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.36% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.95% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.85% | 90.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.81% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.44% | 99.23% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.24% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.25% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 75032440 |
| LOTUS | LTS0191760 |
| wikiData | Q105183023 |