7-[(2R,3R)-2,3-dihydroxy-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butoxy]chromen-2-one
| Internal ID | dce8bafe-7ce2-4e13-9188-768f6ad733b8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[(2R,3R)-2,3-dihydroxy-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butoxy]chromen-2-one |
| SMILES (Canonical) | CC1=CC(OC1=O)CC(C)(C(COC2=CC3=C(C=C2)C=CC(=O)O3)O)O |
| SMILES (Isomeric) | CC1=C[C@H](OC1=O)C[C@](C)([C@@H](COC2=CC3=C(C=C2)C=CC(=O)O3)O)O |
| InChI | InChI=1S/C19H20O7/c1-11-7-14(25-18(11)22)9-19(2,23)16(20)10-24-13-5-3-12-4-6-17(21)26-15(12)8-13/h3-8,14,16,20,23H,9-10H2,1-2H3/t14-,16+,19+/m0/s1 |
| InChI Key | YHCAYTHXVLVXQC-ZSZQSSIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 7-[(2R,3R)-2,3-dihydroxy-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-2r3r-23-dihydroxy-3-methyl-4-2r-4-methyl-5-oxo-2h-furan-2-ylbutoxychromen-2-one.jpg "2D Structure of 7-[(2R,3R)-2,3-dihydroxy-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butoxy]chromen-2-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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.92% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.27% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.24% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.12% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.23% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.63% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.34% | 93.65% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.22% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.21% | 93.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.44% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.33% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.10% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.97% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
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 excavata |
| PubChem | 163010556 |
| LOTUS | LTS0103244 |
| wikiData | Q105348348 |