9-acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6-methoxy-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromen-8-one
| Internal ID | 6994a356-ac10-4f55-aaa2-033b11aaf571 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 9-acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6-methoxy-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromen-8-one |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(C3(C(C2=CO1)C(C(=O)O3)C(=O)C)C)OC)Cl |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC1=CC2=C(C(C3(C(C2=CO1)C(C(=O)O3)C(=O)C)C)OC)Cl |
| InChI | InChI=1S/C24H29ClO5/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-29-16)20-19(15(4)26)23(27)30-24(20,5)22(28-6)21(17)25/h8-13,19-20,22H,7H2,1-6H3 |
| InChI Key | QZLGZCZRBANJNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO5 |
| Molecular Weight | 432.90 g/mol |
| Exact Mass | 432.1703517 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 9-acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6-methoxy-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/5c666d00-864c-11ee-ade2-49f4a1f478aa.jpg "2D Structure of 9-acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6-methoxy-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromen-8-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.84% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.10% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.75% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.55% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.06% | 94.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 85.27% | 97.78% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.57% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.93% | 97.28% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.44% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.17% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
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 | 162916066 |
| LOTUS | LTS0027250 |
| wikiData | Q104196386 |