(12R,13S,14R,16R)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
| Internal ID | 3614c318-1e35-4371-935f-a5840a82f9b6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (12R,13S,14R,16R)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione |
| SMILES (Canonical) | CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C |
| SMILES (Isomeric) | C[C@@]12[C@H](C(=O)C3C(OC4C3(C1CCC5([C@]26[C@@H](O6)C(=O)OC5C7=COC=C7)C)COC(=O)C4)(C)C)O |
| InChI | InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13?,14?,17?,18-,19?,20-,23?,24-,25?,26+/m0/s1 |
| InChI Key | YZMKFMIZNSOPSN-SPXSFFARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O9 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (12R,13S,14R,16R)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ed073880-86ed-11ee-bccb-01bab4bfface.jpg "2D Structure of (12R,13S,14R,16R)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione")
| 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 | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.81% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.30% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.28% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.68% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.53% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.74% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.69% | 83.82% |
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.
| Esenbeckia febrifuga |
| Tetradium glabrifolium |
| PubChem | 5321029 |
| LOTUS | LTS0008621 |
| wikiData | Q105369320 |