Methoxsalen
| Internal ID | c53c0530-bc24-46f2-ae42-d0f1b1970386 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-methoxypsoralens |
| IUPAC Name | 9-methoxyfuro[3,2-g]chromen-7-one |
| SMILES (Canonical) | COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| SMILES (Isomeric) | COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| InChI | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 |
| InChI Key | QXKHYNVANLEOEG-UHFFFAOYSA-N |
| Popularity | 5,527 references in papers |
| Molecular Formula | C12H8O4 |
| Molecular Weight | 216.19 g/mol |
| Exact Mass | 216.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 1.90 |
| 8-Methoxypsoralen |
| 298-81-7 |
| XANTHOTOXIN |
| Meladinine |
| Oxypsoralen |
| 8-MOP |
| Ammoidin |
| Oxsoralen |
| Xanthotoxine |
| Puvalen |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
760 nM 760 nM 54000 nM |
IC50 IC50 IC50 |
PMID: 23746477
via Super-PRED PMID: 11374978 |
| CHEMBL3356 | P05177 | Cytochrome P450 1A2 |
40 nM |
IC50 |
via CMAUP
|
| CHEMBL3542436 | Q16696 | Cytochrome P450 2A13 |
40 nM |
Ki |
PMID: 22696418
|
| CHEMBL5282 | P11509 | Cytochrome P450 2A6 |
1900 nM 1900 nM 800 nM 250 nM |
Ki Ki Ki Ki |
PMID: 16248836
PMID: 16248836 PMID: 16248836 PMID: 22696418 |
| CHEMBL3622 | P33261 | Cytochrome P450 2C19 |
5011.87 nM |
AC50 |
via CMAUP
|
| CHEMBL289 | P10635 | Cytochrome P450 2D6 |
5011.87 nM |
AC50 |
via CMAUP
|
| CHEMBL340 | P08684 | Cytochrome P450 3A4 |
12589.3 nM 12589.3 nM 12589.3 nM 12589.3 nM |
Potency Potency Potency Potency |
via CMAUP
via CMAUP via CMAUP via CMAUP |
| CHEMBL4040 | P28482 | MAP kinase ERK2 |
5011.9 nM |
Potency |
via CMAUP
|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
39810.7 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.99% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.75% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.14% | 83.82% |
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.