4-[(2R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
| Internal ID | 947d13a0-c912-49c0-b2ca-6cfe6b1948bb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 4-[(2R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H](COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O |
| InChI | InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)41-27-26(23(33)22(32)19(11-29)39-27)40-20(28(2,3)34)12-37-25-14-4-5-21(31)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,32-34H,11-12H2,1-3H3/t19-,20-,22-,23+,26-,27+/m1/s1 |
| InChI Key | ISXGHEKJMRQGFQ-YHWNCLHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O13 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 4-[(2R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/d149c3c0-8295-11ee-935c-df8630cd7b0b.jpg "2D Structure of 4-[(2R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-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 | 99.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.73% | 91.49% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.68% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.45% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.76% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.46% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.76% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.29% | 93.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.66% | 94.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.09% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.42% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.19% | 93.18% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.76% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.38% | 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.
| Prangos pabularia |
| PubChem | 162852254 |
| LOTUS | LTS0034691 |
| wikiData | Q105119876 |