3-Furan-3-yl-6-hydroxy-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
| Internal ID | 2ed0567f-05f7-4622-b5c8-8867c082ad4b |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3 |
| SMILES (Isomeric) | CC1=C2C(=O)O[C@H]([C@@]2(CC[C@H]1O)C)C3=COC=C3 |
| InChI | InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s1 |
| InChI Key | ZCEUBPHEBYXFLM-SCDSUCTJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 1.20 |
| CHEMBL2229506 |
| 4ALPHA-HYDROXYFRAXINELLONE |
| 3-Furan-3-yl-6-hydroxy-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one |
| (-)-(3R,3aR,6R)-3-(3'-Furanyl)-3a,7-dimethyl-6-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[c]furan-1-one |
| 1(3H)-isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-6-hydroxy-3a,7-dimethyl-, (3R,3aR,6R)- |
| InChI=1/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s |
| rel-(3R,3aR,6R)-3-(3-furyl)-6-hydroxy-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.60% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.94% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.85% | 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.
| Melia azedarach |
| PubChem | 636856 |
| LOTUS | LTS0050990 |
| wikiData | Q105371057 |