5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
| Internal ID | 69b6b7be-3829-4b6d-bf5e-a2948cc7fda8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-21-7-5-14(25)10-23(21,28)8-6-15-20(21)17(26)11-22(2)16(9-18-24(15,22)30-18)13-3-4-19(27)29-12-13/h3-4,12,14-18,20,25-26,28H,5-11H2,1-2H3/t14-,15+,16+,17+,18+,20+,21+,22+,23-,24+/m0/s1 |
| InChI Key | BWPWHFUZSHEWAZ-XIMNLYDUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ed64feb0-83d9-11ee-9736-91b60b7b9776.jpg "2D Structure of 5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.70% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.52% | 97.28% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.44% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.12% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.70% | 95.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.58% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.02% | 97.25% |
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 | 10251344 |
| LOTUS | LTS0085595 |
| wikiData | Q104947516 |