7-(Furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
| Internal ID | 23031316-e1a6-4cfc-9467-a7cfbac4cf46 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione |
| SMILES (Canonical) | CC12CC(OC(=O)C1CCC34C2CCC=C3C(=O)OC4)C5=COC=C5 |
| SMILES (Isomeric) | CC12CC(OC(=O)C1CCC34C2CCC=C3C(=O)OC4)C5=COC=C5 |
| InChI | InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3 |
| InChI Key | BLXXJMVVAYFKDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.00 |
| 65596-25-0 |
| DTXSID40984173 |
| NSC299115 |
| NSC-299115 |
| 1H,4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,5,6,11,12,12a-octahydro-4a-methyl-, [3R-(3.alpha.,4a.alpha.,4b.beta.,10aS*,12a.beta.)]- |
| 3-(Furan-3-yl)-4a-methyl-3,4,4a,5,6,11,12,12a-octahydro-1H,10H-furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione |
![2D Structure of 7-(Furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-furan-3-yl-9-methyl-616-dioxatetracyclo8700114049heptadec-13-ene-515-dione.jpg "2D Structure of 7-(Furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.74% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.30% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.98% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.10% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.59% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.04% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.09% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.83% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.29% | 93.04% |
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.
| Baccharis neaei |
| Baccharis polifolia |
| Baccharis salicina |
| Baccharis spicata |
| Baccharis tricuneata |
| Laennecia coulteri |
| Liatris spicata |
| Salvia greggii |
| PubChem | 326832 |
| LOTUS | LTS0154699 |
| wikiData | Q82971308 |