9-[(2R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[2,3-g]chromen-6-one
| Internal ID | 6a39a968-d8a0-45a1-8329-8e752bb60eac |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Linear furanocoumarins |
| IUPAC Name | 9-[(2R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[2,3-g]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O13/c1-13-23(16(30)7-9-35-13)40-27-26(22(34)21(33)18(11-29)39-27)41-28(2,3)19(31)12-37-25-15-4-5-20(32)38-17(15)10-14-6-8-36-24(14)25/h4-10,18-19,21-22,26-27,29,31,33-34H,11-12H2,1-3H3/t18-,19-,21-,22+,26-,27+/m1/s1 |
| InChI Key | BWMLSYGWRNQBRN-XUZVPHHTSA-N |
| Popularity | 2 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 9-[(2R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[2,3-g]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/c74bb000-85f2-11ee-b5c9-cf6cb85aa640.jpg "2D Structure of 9-[(2R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[2,3-g]chromen-6-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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.58% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.21% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.37% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.03% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.08% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.91% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.01% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.58% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.75% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.92% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.56% | 95.83% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.86% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.67% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.78% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.31% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.07% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.76% | 96.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.75% | 89.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.72% | 83.00% |
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.
| Prangos pabularia |
| PubChem | 163079185 |
| LOTUS | LTS0051870 |
| wikiData | Q104947389 |