3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide
| Internal ID | a9f24bf1-f8c8-4cf7-a33e-4895e3b01864 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O |
| SMILES (Isomeric) | CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O |
| InChI | InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16?,18-,19+,20?,21?,23+,24?,25?,26+,27+,28-,29-,30-/m0/s1 |
| InChI Key | HNNFRQFXBWSJBX-YWRJWMALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.10 |
| 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide |
![2D Structure of 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-deoxyhexopyranosyloxy-514-dihydroxy-19-oxobufa-2022-dienolide.jpg "2D Structure of 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide")
| 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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.69% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.09% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.08% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.01% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.59% | 90.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.57% | 91.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.55% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.58% | 92.97% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.79% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.56% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
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.
| Helleborus viridis |
| PubChem | 30097 |
| LOTUS | LTS0041457 |
| wikiData | Q82919459 |