(3aS,6S,7aS)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
| Internal ID | a9d7dd05-257c-4473-a12d-4bd6d2a174ac |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (3aS,6S,7aS)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione |
| SMILES (Canonical) | CC(=O)CCCC1(CC2C(CC1=O)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | CC(=O)CCC[C@]1(C[C@H]2[C@@H](CC1=O)C(=C)C(=O)O2)C |
| InChI | InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3/t11-,12-,15-/m0/s1 |
| InChI Key | MIRSLSRVCIOISZ-HUBLWGQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
| 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 | 97.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.57% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.80% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.45% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.03% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.18% | 96.00% |
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.
| Apium graveolens |
| Artemisia umbelliformis |
| Holarrhena pubescens |
| PubChem | 133568303 |
| LOTUS | LTS0027438 |
| wikiData | Q105248476 |