Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)-
| Internal ID | dd3749de-960f-4878-a72f-689309af7a3f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (1S,4R,5S,8R,9R,11S,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-10-oxo-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23+,24-,25+,26-/m0/s1 |
| InChI Key | PHOLEJIIASOWOL-XOGNUPMYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C26H30O9 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.30 |
| Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)- |
| orb1697583 |
| CHEMBL4777439 |
| AKOS040751394 |
| HY-122401 |
| (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-1,3,5-((1R)-ETHYLIDYNETRIS(OXY))-11,14-DIHYDROXY-12,19-DIOXOBUFA-20,22-DIENOLIDE |
| BUFA-20,22-DIENOLIDE, 1,3,5-(ETHYLIDYNETRIS(OXY))-11,14-DIHYDROXY-12,19-DIOXO-, (1.BETA.(R),3.BETA.,5.BETA.,11.ALPHA.)- |
![2D Structure of Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)-](https://plantaedb.com/storage/docs/compounds/2023/07/daigremontianin.jpg "2D Structure of Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)-")
| 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 | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.02% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.96% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.89% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.48% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.15% | 90.00% |
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.
| Fritillaria pallidiflora |
| Kalanchoe daigremontiana |
| Koelreuteria paniculata |
| PubChem | 101717793 |
| NPASS | NPC118510 |
| LOTUS | LTS0008362 |
| wikiData | Q105209121 |