12alpha-Hydroxybufalin
| Internal ID | 427b06bc-1034-4fee-b68d-d8270ac9716d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19+,20+,22+,23+,24+/m1/s1 |
| InChI Key | MDAMKPSXKUKLHO-KVQYNQLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.70 |
| CHEMBL456081 |
| 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 | 94.69% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.47% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.17% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.75% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.84% | 85.11% |
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.
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| There are no matching plants. |
| PubChem | 44584020 |
| LOTUS | LTS0172123 |
| wikiData | Q105161564 |