(7-Hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
| Internal ID | 461be2ff-c168-4ad4-b037-7fe62c4eecc9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| SMILES (Canonical) | CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=CC(O3)(C)C)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=CC(O3)(C)C)C4=CC=CC=C4 |
| InChI | InChI=1S/C31H36O4/c1-19(2)12-14-22-20(3)13-15-23(21-10-8-7-9-11-21)27(22)29(33)28-25(32)18-26(34-6)24-16-17-31(4,5)35-30(24)28/h7-13,16-18,22-23,27,32H,14-15H2,1-6H3 |
| InChI Key | IKCOFAWXKCJEEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O4 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (7-Hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/b1ed1bf0-872f-11ee-b6a8-7be5573ab2e7.jpg "2D Structure of (7-Hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone")
| 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 | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.36% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.11% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.73% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.51% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.17% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.81% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.96% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 83.39% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.71% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.94% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
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.
| Boesenbergia rotunda |
| PubChem | 74337545 |
| LOTUS | LTS0159264 |
| wikiData | Q105114292 |