[(1S,5R,6R,14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
| Internal ID | 2856e762-7088-4e3c-b72b-1597e2a6253b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1S,5R,6R,14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC(=C)C(=O)OC1C2C=C3C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC(=C)C(=O)O[C@@H]1C2C=C3C(CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@](C2=O)(C(C1(C)C)CC(=O)OC)C |
| InChI | InChI=1S/C31H36O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15,19-20,22,26-27H,1,8,10,14H2,2-7H3/t19?,20?,22?,26-,27+,30+,31-/m0/s1 |
| InChI Key | WITTXQPTGBKBPK-IWTPHKGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O8 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S,5R,6R,14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/30d65a80-8642-11ee-8ff4-83f60e264196.jpg "2D Structure of [(1S,5R,6R,14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylprop-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 | 99.25% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.43% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.84% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.22% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.20% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.81% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.99% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.32% | 94.80% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.23% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.62% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.62% | 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.
| Xylocarpus granatum |
| PubChem | 102167510 |
| LOTUS | LTS0182844 |
| wikiData | Q105306512 |