(1S,2S,5R,7R,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-(6-oxopyran-3-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecane-2-carbaldehyde
| Internal ID | c65bd303-24b0-433d-8746-199f9b4604e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (1S,2S,5R,7R,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-(6-oxopyran-3-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecane-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O11/c1-27-8-4-17-18(29(27,37)10-5-16(27)15-2-3-21(33)38-13-15)6-11-30(25-19(39-25)7-9-28(17,30)14-32)41-26-24(36)23(35)22(34)20(12-31)40-26/h2-3,13-14,16-20,22-26,31,34-37H,4-12H2,1H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26+,27-,28+,29+,30+/m1/s1 |
| InChI Key | JVNHJQQCJWSWPX-ZSZBFNGASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O11 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,7R,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-(6-oxopyran-3-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecane-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d29db0f0-85d2-11ee-8e46-15ec492d7679.jpg "2D Structure of (1S,2S,5R,7R,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-(6-oxopyran-3-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecane-2-carbaldehyde")
| 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 | 97.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.03% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.48% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.96% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.39% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.52% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.17% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.29% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.80% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.72% | 97.28% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.97% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.42% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.03% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.83% | 95.83% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.56% | 92.97% |
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 | 162960082 |
| LOTUS | LTS0126698 |
| wikiData | Q105135860 |