4-[2-Hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
| Internal ID | 37053f1f-aa73-47c3-8ced-b308e8af4611 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 4-[2-hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C22H26O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-23)32-21)15(24)9-30-20-10-3-4-16(25)31-13(10)7-12-11(20)5-6-29-12/h3-7,14-15,17-19,21,23-24,26-28H,8-9H2,1-2H3 |
| InChI Key | VCJBNRNRYLKSGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O11 |
| Molecular Weight | 466.40 g/mol |
| Exact Mass | 466.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 4-[2-Hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/110ce0e0-8459-11ee-961f-093ec99f6669.jpg "2D Structure of 4-[2-Hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]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 | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.05% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 93.14% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.11% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.94% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.99% | 93.65% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.37% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.29% | 89.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.04% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.02% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.69% | 97.25% |
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.
| Prangos pabularia |
| PubChem | 74096942 |
| LOTUS | LTS0123764 |
| wikiData | Q105283732 |