[(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
| Internal ID | d94d64c0-020b-4594-ad81-cde35b8cb639 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,15-16,21-22,24-26,30,40H,10,12,14H2,1-8H3/b17-9+/t21-,22+,24+,25-,26-,30-,32+,33+,34-/m0/s1 |
| InChI Key | KQJNENMKRYMNJO-MKXUFUFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H42O11 |
| Molecular Weight | 626.70 g/mol |
| Exact Mass | 626.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c565f440-8538-11ee-ad70-2f49cf12586d.jpg "2D Structure of [(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.59% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.47% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.59% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.45% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.71% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.70% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.13% | 92.97% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.04% | 89.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.86% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.85% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.59% | 92.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.34% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.29% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 80.71% | 97.50% |
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.
| Swietenia humilis |
| PubChem | 10651585 |
| LOTUS | LTS0219437 |
| wikiData | Q105144585 |