[(1S,2S,5S,6S,9S,11R,12S,13R,15S,18R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-13-yl] acetate
| Internal ID | 250f1d5f-c06f-413a-97a5-6d5c7d74099e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1S,2S,5S,6S,9S,11R,12S,13R,15S,18R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-13-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(OC3CC(=O)OC2(C3)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@]3(C[C@H](CC(=O)O3)OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C |
| InChI | InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3/t16-,17-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1 |
| InChI Key | MZPMDBUZYDUIEJ-FGIJUYGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6S,9S,11R,12S,13R,15S,18R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/478e5ec0-8476-11ee-afbc-edea48174324.jpg "2D Structure of [(1S,2S,5S,6S,9S,11R,12S,13R,15S,18R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-13-yl] acetate")
| 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 | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.62% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.08% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.93% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.46% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.16% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.42% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.76% | 82.69% |
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.
| Citrus × aurantium |
| Citrus medica |
| PubChem | 162891866 |
| LOTUS | LTS0201281 |
| wikiData | Q105175941 |