3-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one
| Internal ID | f6d465bd-c746-48a2-aaf8-7edc9da42531 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives |
| IUPAC Name | 3-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-22-7-5-16-17(24(22,27)8-6-15(22)13-9-20(26)29-12-13)4-3-14-10-19-18(25)11-23(14,16)21(28-2)30-19/h9,14-19,21,25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24-/m0/s1 |
| InChI Key | NMGALPFPYHFHIG-LIUIPLQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f75d4b80-8687-11ee-8ef9-45b3cba2e493.jpg "2D Structure of 3-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-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 | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.66% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.68% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.58% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.95% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.41% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.58% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.47% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.19% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.24% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.23% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.23% | 97.28% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.00% | 91.38% |
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.
| Calotropis procera |
| PubChem | 162883465 |
| LOTUS | LTS0204457 |
| wikiData | Q105181761 |