[(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] (Z)-2-methylbut-2-enoate
| Internal ID | a4596b9a-d0e8-443f-8736-01da83650a92 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | [(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC |
| InChI | InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3/b13-6-/t17-,18+,23+/m0/s1 |
| InChI Key | IIEOCQLKEFBZIS-JZDMEBCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O9 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4102f370-8580-11ee-b7e1-774eaf4d0d33.jpg "2D Structure of [(9S,13S,14S)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] (Z)-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 | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.06% | 89.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.31% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.52% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.26% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.51% | 94.45% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.34% | 80.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.19% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.67% | 94.80% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.51% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.40% | 82.67% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.74% | 96.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.57% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
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.
| Steganotaenia araliacea |
| PubChem | 162958028 |
| LOTUS | LTS0235961 |
| wikiData | Q105113425 |