(3S,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | 01273e23-2364-411f-a061-010e302289fb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (3S,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | CC12C(CCC1(C3CCC4=CC(CCC4(C3CC2O)C=O)OC5C(C(C(C(O5)CO)O)O)O)O)C6=COC(=O)C=C6 |
| SMILES (Isomeric) | C[C@@]12[C@H](CC[C@@]1([C@@H]3CCC4=C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=COC(=O)C=C6 |
| InChI | InChI=1S/C30H40O11/c1-28-18(15-2-5-23(34)39-13-15)7-9-30(28,38)19-4-3-16-10-17(6-8-29(16,14-32)20(19)11-22(28)33)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,10,13-14,17-22,24-27,31,33,35-38H,3-4,6-9,11-12H2,1H3/t17-,18+,19+,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-/m0/s1 |
| InChI Key | SWZXOLMIBIWIKL-PDHYBPFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O11 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/0719cb70-85aa-11ee-814f-6d334268a5e0.jpg "2D Structure of (3S,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.11% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.84% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.39% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.89% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.34% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
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.
| Annona squamosa |
| Drimia maritima |
| PubChem | 163001735 |
| LOTUS | LTS0235985 |
| wikiData | Q105327312 |