4-[[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methoxy]furo[3,2-g]chromen-7-one
| Internal ID | 11cae4b5-3ef3-4ce8-a9aa-cc349ca9d1c0 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 4-[[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC1(C(CCC(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)(C)O)O)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H](C(O[C@@H]1COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)(C)C)O)O |
| InChI | InChI=1S/C21H24O7/c1-20(2)16(22)6-8-21(3,24)17(28-20)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m1/s1 |
| InChI Key | PEZKHODDJHYPEQ-LZJOCLMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 98.40 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 4-[[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-2r3s6r-36-dihydroxy-377-trimethyloxepan-2-ylmethoxyfuro32-gchromen-7-one.jpg "2D Structure of 4-[[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.54% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 94.95% | 94.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.53% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.92% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.96% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.35% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.56% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.51% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.34% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.73% | 93.04% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.72% | 80.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.53% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.25% | 97.28% |
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.
| Citrus lucida |
| PubChem | 11696741 |
| LOTUS | LTS0071243 |
| wikiData | Q105207585 |