5-[(1S,4R,5S,8R,9R,11R,12S,13S,14R,16R,18S)-5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
| Internal ID | 5a6014f3-b1ca-41cf-a200-0f765a667898 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1S,4R,5S,8R,9R,11R,12S,13S,14R,16R,18S)-5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one |
| SMILES (Canonical) | CC12CC(C3C(C1(CCC2C4=COC(=O)C=C4)O)CCC56C3(C7CC(C5)OC(O7)(O6)C)CO)O |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)CO)O |
| InChI | InChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25-,26-/m0/s1 |
| InChI Key | IROGPDLPDYVVFG-OXEPTNEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O8 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 5-[(1S,4R,5S,8R,9R,11R,12S,13S,14R,16R,18S)-5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f78b3e30-86e6-11ee-9bc5-7167deb5b864.jpg "2D Structure of 5-[(1S,4R,5S,8R,9R,11R,12S,13S,14R,16R,18S)-5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.64% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.05% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.97% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.56% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.77% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.22% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.52% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.46% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.03% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.77% | 93.04% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.36% | 92.51% |
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.
| Kalanchoe pinnata |
| PubChem | 162939551 |
| LOTUS | LTS0094442 |
| wikiData | Q105118991 |