9-[2,3-dihydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]furo[3,2-g]chromen-7-one
| Internal ID | 17a25c92-ac6b-49fb-8e0a-ab7686fb84f2 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[2,3-dihydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC1=CC(OC1=O)CC(C)(C(COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)O)O |
| SMILES (Isomeric) | CC1=CC(OC1=O)CC(C)(C(COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)O)O |
| InChI | InChI=1S/C21H20O8/c1-11-7-14(28-20(11)24)9-21(2,25)15(22)10-27-19-17-13(5-6-26-17)8-12-3-4-16(23)29-18(12)19/h3-8,14-15,22,25H,9-10H2,1-2H3 |
| InChI Key | AJEDMWQPEGCRLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 9-[2,3-dihydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-23-dihydroxy-3-methyl-4-4-methyl-5-oxo-2h-furan-2-ylbutoxyfuro32-gchromen-7-one.jpg "2D Structure of 9-[2,3-dihydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]furo[3,2-g]chromen-7-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.96% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.37% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.32% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.73% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.40% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.83% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.76% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.25% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.96% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.33% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.58% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.77% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.49% | 95.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.17% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.91% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.26% | 90.93% |
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 indica |
| Clausena lansium |
| PubChem | 101642155 |
| LOTUS | LTS0186459 |
| wikiData | Q104913132 |