8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one
| Internal ID | a21dc1ab-c85a-4904-a582-c138ffab3ba4 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | 8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one |
| SMILES (Canonical) | CC1(C2(CC(OC2=C)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C |
| SMILES (Isomeric) | CC1(C2(CC(OC2=C)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C |
| InChI | InChI=1S/C26H28O7/c1-15-25(11-7-18(27)32-22(25,2)3)13-17(30-15)23(4)9-6-10-24(5)19(16-8-12-29-14-16)31-21(28)20-26(23,24)33-20/h6-9,11-12,14,17,19-20H,1,10,13H2,2-5H3 |
| InChI Key | KOATXOZQUOQMHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 87.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c55a3dc0-8596-11ee-a72c-fd15755698bd.jpg "2D Structure of 8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.78% | 91.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.25% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.86% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.75% | 94.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
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.
| Carapa procera |
| PubChem | 73821382 |
| LOTUS | LTS0190156 |
| wikiData | Q105143731 |