5,7-Dihydroxy-6',6'-dimethyl-8-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6-carbaldehyde
| Internal ID | 146ce169-aba1-4d06-8b8c-5eeb46fcbb9a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | 5,7-dihydroxy-6',6'-dimethyl-8-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6-carbaldehyde |
| SMILES (Canonical) | CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)CCC3(O2)CCC4CC3C4(C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)CCC3(O2)CCC4CC3C4(C)C |
| InChI | InChI=1S/C23H30O5/c1-12(2)9-16(25)18-20(27)15(11-24)19(26)14-6-8-23(28-21(14)18)7-5-13-10-17(23)22(13,3)4/h11-13,17,26-27H,5-10H2,1-4H3 |
| InChI Key | KGRQMZNGTGLLGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-6',6'-dimethyl-8-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/54acad00-857d-11ee-9f3c-23ef1462c4e2.jpg "2D Structure of 5,7-Dihydroxy-6',6'-dimethyl-8-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6-carbaldehyde")
| 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 | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.13% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.02% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.51% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.04% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.69% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.65% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.04% | 98.11% |
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.
| Eucalyptus grandis |
| PubChem | 162893940 |
| LOTUS | LTS0175775 |
| wikiData | Q105140951 |