[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate
| Internal ID | 7287d0c1-3f88-4888-9ac9-7800c7be8fb5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O12/c1-17(35)44-31-11-7-22-21(6-9-29(2)20(8-12-32(22,29)40)18-3-4-24(36)41-15-18)30(31,16-34)10-5-19(13-31)42-28-27(39)26(38)25(37)23(14-33)43-28/h3-4,15-16,19-23,25-28,33,37-40H,5-14H2,1-2H3/t19-,20+,21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-/m0/s1 |
| InChI Key | QLPDNWKGCHCDMK-KXPUILCXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H44O12 |
| Molecular Weight | 620.70 g/mol |
| Exact Mass | 620.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ff1f84f0-8655-11ee-bb68-b1cc962af1cf.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate")
| 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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.67% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.03% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.60% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.94% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.24% | 85.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.23% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.99% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.97% | 97.28% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.60% | 92.97% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.45% | 91.24% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.33% | 89.44% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.13% | 95.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.73% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.06% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.69% | 85.14% |
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 laciniata |
| PubChem | 14135794 |
| LOTUS | LTS0137797 |
| wikiData | Q105223698 |