9-[(2R)-2-hydroxy-3-[(2R)-3-methoxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
| Internal ID | ab4e7e14-8013-46f3-b745-3af8728e2741 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[(2R)-2-hydroxy-3-[(2R)-3-methoxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H32O11/c1-32(2,22(34)16-40-30-26-20(10-12-38-26)14-18-6-8-24(35)42-28(18)30)44-23(33(3,4)37-5)17-41-31-27-21(11-13-39-27)15-19-7-9-25(36)43-29(19)31/h6-15,22-23,34H,16-17H2,1-5H3/t22-,23-/m1/s1 |
| InChI Key | UATMYWAJFJXYFT-DHIUTWEWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H32O11 |
| Molecular Weight | 604.60 g/mol |
| Exact Mass | 604.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 9-[(2R)-2-hydroxy-3-[(2R)-3-methoxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/db0995a0-85da-11ee-aaea-390adbedcf45.jpg "2D Structure of 9-[(2R)-2-hydroxy-3-[(2R)-3-methoxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.64% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.42% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.58% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.17% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.35% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.36% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.49% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.85% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.58% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.32% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.12% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.23% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.16% | 89.00% |
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.
| Heracleum candicans |
| PubChem | 163191385 |
| LOTUS | LTS0067613 |
| wikiData | Q105269074 |