[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-19-hydroxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
| Internal ID | d7ea8831-d6e7-4d0e-9d3d-f37b05dc6d72 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-19-hydroxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OCC4)C6=CCOC6=O)C)C)C)O)OC(=O)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@H](C[C@@H]5OCC4)C6=CCOC6=O)C)C)C)O)OC(=O)C)C |
| InChI | InChI=1S/C33H44O9/c1-8-16(2)29(36)42-28-26-27-31(5,15-40-26)24(41-18(4)34)14-23(35)32(27,6)22-10-12-38-21-13-20(19-9-11-39-30(19)37)17(3)25(21)33(22,28)7/h8-9,20-24,26-28,35H,10-15H2,1-7H3/b16-8+/t20-,21-,22+,23-,24+,26+,27-,28+,31+,32-,33+/m0/s1 |
| InChI Key | POBWGJYVMWYKSK-YCIQNUEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O9 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-19-hydroxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e725db40-85da-11ee-bd3e-4f600c518103.jpg "2D Structure of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-19-hydroxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.26% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.74% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.90% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.89% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.37% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.02% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.46% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.12% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.76% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.56% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.36% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.95% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.80% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.37% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.34% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.46% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.41% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.16% | 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.
| Chisocheton cumingianus subsp. balansae |
| Momordica charantia |
| PubChem | 102165068 |
| LOTUS | LTS0230082 |
| wikiData | Q104401124 |