(1S,2Z,7R,8R,9S)-2-butylidene-8-propan-2-ylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
| Internal ID | d2defe84-c5e5-4677-b062-8bd7546c651c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2Z,7R,8R,9S)-2-butylidene-8-propan-2-ylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione |
| SMILES (Canonical) | CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)C(C)C |
| SMILES (Isomeric) | CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)C(C)C |
| InChI | InChI=1S/C24H28O4/c1-4-5-10-19-23-12-11-15(13-18(23)22(26)27-19)20(14(2)3)24(23)17-9-7-6-8-16(17)21(25)28-24/h6,8,10,13-15,20H,4-5,7,9,11-12H2,1-3H3/b19-10-/t15-,20-,23+,24-/m1/s1 |
| InChI Key | BSZGLQXKLRCULB-YRYOTCEFSA-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 | 4.70 |
| There are no found synonyms. |
![2D Structure of (1S,2Z,7R,8R,9S)-2-butylidene-8-propan-2-ylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/261bf560-875c-11ee-ac00-cfa1ef78df9c.jpg "2D Structure of (1S,2Z,7R,8R,9S)-2-butylidene-8-propan-2-ylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.76% | 96.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.68% | 89.63% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.37% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.76% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.40% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.25% | 82.69% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.14% | 90.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.04% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.20% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.76% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
| Conioselinum anthriscoides |
| PubChem | 163103579 |
| LOTUS | LTS0100727 |
| wikiData | Q104945478 |