8-[[8'-(2,3-Dihydroxy-3-methylbutyl)-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-2-one
| Internal ID | ca9e9808-bca8-45b7-b776-4e8952bccd2e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 8-[[8'-(2,3-dihydroxy-3-methylbutyl)-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-2-one |
| SMILES (Canonical) | CC1(C(OC2(O1)C=CC3=C(O2)C(=C(C=C3)OC)CC(C(C)(C)O)O)CC4=C(C=CC5=C4OC(=O)C=C5)OC)C |
| SMILES (Isomeric) | CC1(C(OC2(O1)C=CC3=C(O2)C(=C(C=C3)OC)CC(C(C)(C)O)O)CC4=C(C=CC5=C4OC(=O)C=C5)OC)C |
| InChI | InChI=1S/C30H34O9/c1-28(2,33)23(31)15-19-21(34-5)11-8-18-13-14-30(38-27(18)19)37-24(29(3,4)39-30)16-20-22(35-6)10-7-17-9-12-25(32)36-26(17)20/h7-14,23-24,31,33H,15-16H2,1-6H3 |
| InChI Key | RRELIXCJBRJRMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O9 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 8-[[8'-(2,3-Dihydroxy-3-methylbutyl)-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d492bf00-844d-11ee-90bb-b7a811cb904e.jpg "2D Structure of 8-[[8'-(2,3-Dihydroxy-3-methylbutyl)-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-2-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.80% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.21% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.70% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.47% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.79% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.52% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.03% | 86.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.30% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.62% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 91.07% |
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.
| Murraya paniculata |
| PubChem | 12146412 |
| LOTUS | LTS0215704 |
| wikiData | Q105243975 |