(1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione
| Internal ID | ef3baafb-18a1-4f78-9782-db953f8ff915 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione |
| SMILES (Canonical) | CC12CC(OC(=O)C1CC3C4(C2CCC5C4(O5)C(=O)O3)C)C6=COC=C6 |
| SMILES (Isomeric) | C[C@]12C[C@@H](OC(=O)[C@H]1C[C@@H]3[C@]4([C@H]2CC[C@@H]5[C@]4(O5)C(=O)O3)C)C6=COC=C6 |
| InChI | InChI=1S/C20H22O6/c1-18-8-12(10-5-6-23-9-10)24-16(21)11(18)7-15-19(2)13(18)3-4-14-20(19,26-14)17(22)25-15/h5-6,9,11-15H,3-4,7-8H2,1-2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1 |
| InChI Key | KVBXJYXBQNJSPF-SJOQVHCZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 78.30 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/726701c0-8604-11ee-a8c3-cfa72013bc31.jpg "2D Structure of (1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.74% | 92.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.23% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.59% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.12% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.75% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.71% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.42% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.31% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 101632302 |
| LOTUS | LTS0188245 |
| wikiData | Q104403023 |