[(1S,3S,8S,9S,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
| Internal ID | 65a779de-aaf8-4ffb-9a87-dfe4763b9d5e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,3S,8S,9S,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1C(CC2C3(C1(C(C4=C(C(=O)OC4(C3)O)C)OC(=O)C(=C)C)C)O2)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C(=O)O[C@]4(C3)O)C)OC(=O)C(=C)C)C)O2)OC(=O)C |
| InChI | InChI=1S/C21H26O8/c1-9(2)17(23)27-16-15-10(3)18(24)29-21(15,25)8-20-14(28-20)7-13(26-12(5)22)11(4)19(16,20)6/h11,13-14,16,25H,1,7-8H2,2-6H3/t11-,13-,14+,16+,19-,20+,21-/m0/s1 |
| InChI Key | VKQWUKUZWDUHDH-HHDFWKNYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,8S,9S,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/71ec7c50-8518-11ee-be7a-c1aaf709e625.jpg "2D Structure of [(1S,3S,8S,9S,10R,11S,13R)-11-acetyloxy-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-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 | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.38% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.27% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.74% | 91.24% |
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.
| Ligularia veitchiana |
| PubChem | 162951643 |
| LOTUS | LTS0121701 |
| wikiData | Q105288023 |