2-Methyl-1-[3,5,7-trihydroxy-2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]propan-1-one
| Internal ID | e2c07685-214a-4988-b527-08fd76b283e6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-methyl-1-[3,5,7-trihydroxy-2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]propan-1-one |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1O)C(=O)C(C)C)OC(C(C2)O)(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1O)C(=O)C(C)C)OC(C(C2)O)(C)CCC=C(C)C)O |
| InChI | InChI=1S/C21H30O5/c1-11(2)8-7-9-21(6)15(22)10-14-18(24)13(5)19(25)16(20(14)26-21)17(23)12(3)4/h8,12,15,22,24-25H,7,9-10H2,1-6H3 |
| InChI Key | QYKLLVVSXTWHIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-1-[3,5,7-trihydroxy-2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f110e1f0-8575-11ee-9e92-51216618e4e0.jpg "2D Structure of 2-Methyl-1-[3,5,7-trihydroxy-2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]propan-1-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 | 99.15% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.59% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.17% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.80% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.76% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.33% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.24% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.70% | 95.56% |
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.
| Hypericum pseudopetiolatum |
| PubChem | 75251606 |
| LOTUS | LTS0134198 |
| wikiData | Q105230224 |