(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
| Internal ID | a66f7546-72c3-4478-9eb6-47313bb0da0a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one |
| SMILES (Canonical) | CC1=C2C(=CC=C1)OC(=O)C3=C2OC4(CC3(C)C=C)C5C(O5)(CO4)C |
| SMILES (Isomeric) | CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@]4(C[C@]3(C)C=C)[C@H]5[C@](O5)(CO4)C |
| InChI | InChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17-,18+,19-,20-/m1/s1 |
| InChI Key | AWNULKZWGIHZJH-IYWMVGAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 3.10 |
| ACon0_000617 |
| ACon1_000595 |
| NCGC00168929-01 |
| BRD-K44782266-001-01-3 |
![2D Structure of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba827870-85a9-11ee-887d-512954810eb8.jpg "2D Structure of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-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 | 98.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.71% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.30% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.08% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.18% | 96.39% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.92% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.18% | 96.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.35% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.27% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.82% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.73% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 80.05% | 89.76% |
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.
| Ethulia conyzoides |
| PubChem | 23983654 |
| LOTUS | LTS0213330 |
| wikiData | Q104920148 |