4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
| Internal ID | edcfa67e-a643-47fd-8bd7-56a055c47f4c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 4-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O15/c1-26(2,17(29)9-37-22-12-3-4-18(30)40-15(12)7-14-13(22)5-6-36-14)42-24-21(33)20(32)19(31)16(41-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,16-17,19-21,23-25,28-29,31-35H,8-11H2,1-2H3 |
| InChI Key | WHICJDPSYBJDEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O15 |
| Molecular Weight | 598.50 g/mol |
| Exact Mass | 598.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of 4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2d6af390-870e-11ee-b16b-abbe8ef54039.jpg "2D Structure of 4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]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 | 99.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.98% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.66% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.73% | 94.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.39% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.05% | 83.82% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.06% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.94% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.82% | 95.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.21% | 80.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.98% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.85% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.44% | 99.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.19% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.37% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.58% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.85% | 95.93% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.74% | 96.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 80.05% | 93.00% |
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.
| Angelica dahurica |
| PubChem | 156602803 |
| LOTUS | LTS0135276 |
| wikiData | Q105305333 |