Chalepin
| Internal ID | 8cac8af5-aa57-4b89-bdf0-1b13e347f894 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O |
| SMILES (Isomeric) | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O |
| InChI | InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3 |
| InChI Key | JCDLLLXYAICSQV-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.90 |
| Heliettin |
| CCRIS 5726 |
| 13164-04-0 |
| 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)- |
| 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)- |
| 118389-19-8 |
| 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| CHEBI:5640 |
| SCHEMBL4325670 |
| DTXSID50927298 |
| 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 |
|---|---|---|---|---|---|
| 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 | 96.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.04% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.81% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.56% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.33% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
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.
| Clausena anisata |
| Clausena lansium |
| Esenbeckia almawillia |
| Helietta apiculata |
| Pilocarpus spicatus |
| Ruta chalepensis |
| Ruta graveolens |
| Ruta montana |
| Stauranthus perforatus |
| PubChem | 119066 |
| LOTUS | LTS0203336 |
| wikiData | Q27106840 |