Angelicide
| Internal ID | b58fb132-1252-4dfb-8e3a-9d8673ebbfa7 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3'Z)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione |
| SMILES (Canonical) | CCCC=C1C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 |
| SMILES (Isomeric) | CCC/C=C\1/C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 |
| InChI | InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11- |
| InChI Key | TYSOMZQRYGBSKN-ODLFYWEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.50 |
| 92935-94-9 |
| (3'Z)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione |
| 3-Butylidene-6-propyl-4,5,5a,6,6',7'-hexahydro-1H,3'H-spiro[cyclobuta[e]isobenzofuran-7,1'-isobenzofuran]-1,3'(3H,7aH)-dione |
| SCHEMBL11987214 |
| HY-N6242 |
| AKOS040760268 |
| CS-0032775 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.76% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.55% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.56% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
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.
| Angelica sinensis |
| Conioselinum anthriscoides |
| PubChem | 5316848 |
| LOTUS | LTS0173671 |
| wikiData | Q104389159 |