(2R)-5-hydroxy-2,8,8-trimethyl-2-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)chromen-7-one
| Internal ID | f3e68a39-ce78-49a0-875e-8c7751d6f6b5 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | (2R)-5-hydroxy-2,8,8-trimethyl-2-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)chromen-7-one |
| SMILES (Canonical) | CC(C)C(=O)C1=C(C2=C(C(C1=O)(C)C)OC(C=C2)(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC(C)C(=O)C1=C(C2=C(C(C1=O)(C)C)O[C@](C=C2)(C)CCC=C(C)C)O |
| InChI | InChI=1S/C22H30O4/c1-13(2)9-8-11-22(7)12-10-15-18(24)16(17(23)14(3)4)19(25)21(5,6)20(15)26-22/h9-10,12,14,24H,8,11H2,1-7H3/t22-/m1/s1 |
| InChI Key | WCWBRLFAEDFKAR-JOCHJYFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
| 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 | 99.02% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.55% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.77% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.19% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.27% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.74% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.31% | 99.17% |
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 | 163193582 |
| LOTUS | LTS0195611 |
| wikiData | Q105302131 |