(3R,4aS,7aS,11aS)-3-(furan-3-yl)-5,8,8-trimethyl-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-1,7-dione
| Internal ID | 803b30a4-c8bb-4d10-a0fc-5ba3c05a5ebb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3R,4aS,7aS,11aS)-3-(furan-3-yl)-5,8,8-trimethyl-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-1,7-dione |
| SMILES (Canonical) | CC1=CC(=O)C2C(CCCC23C1CC(OC3=O)C4=COC=C4)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@@]3([C@H]1C[C@@H](OC3=O)C4=COC=C4)CCCC2(C)C |
| InChI | InChI=1S/C20H24O4/c1-12-9-15(21)17-19(2,3)6-4-7-20(17)14(12)10-16(24-18(20)22)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17-,20-/m0/s1 |
| InChI Key | ZXAQPJDGLUOZPV-FORWCCJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (3R,4aS,7aS,11aS)-3-(furan-3-yl)-5,8,8-trimethyl-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-1,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ddaeab80-85cb-11ee-a1f6-ff1dd51ca221.jpg "2D Structure of (3R,4aS,7aS,11aS)-3-(furan-3-yl)-5,8,8-trimethyl-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-1,7-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.21% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.18% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.14% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.49% | 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.
| Haplomitrium mnioides |
| PubChem | 14487036 |
| LOTUS | LTS0222875 |
| wikiData | Q105385362 |