(1S,4R,7S,12S,13R)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione
| Internal ID | 62ea5f8f-a5b0-471d-bc4c-e9d6879f8771 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (1S,4R,7S,12S,13R)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione |
| SMILES (Canonical) | CC1=CC23C(=C(C(=O)O2)C)C4C5C(O5)(CCC1O3)C(=O)O4 |
| SMILES (Isomeric) | CC1=C[C@@]23C(=C(C(=O)O2)C)[C@H]4[C@@H]5[C@@](O5)(CC[C@H]1O3)C(=O)O4 |
| InChI | InChI=1S/C15H14O6/c1-6-5-15-9(7(2)12(16)21-15)10-11-14(20-11,13(17)18-10)4-3-8(6)19-15/h5,8,10-11H,3-4H2,1-2H3/t8-,10+,11-,14+,15+/m1/s1 |
| InChI Key | RRNMDHLOLUUHIK-LVZBKJTGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,4R,7S,12S,13R)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6cc17370-85b9-11ee-8574-bb86fe1e262f.jpg "2D Structure of (1S,4R,7S,12S,13R)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.85% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.82% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.38% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.15% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.63% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.92% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.85% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.14% | 90.17% |
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.
| Neolitsea aciculata |
| PubChem | 162821312 |
| LOTUS | LTS0167385 |
| wikiData | Q105244246 |