Rutilin A
| Internal ID | 98e92e8e-bd13-4a5e-a9e5-f20116ac186e |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(6R,7R)-3-[(E,3Z)-3-[3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H40O16/c1-21-12-25(46)16-33(48)36(21)41(53)59-35-15-24-14-27(57-19-31(24)38(50)43(35,4)55)8-6-10-29-30-18-28(9-7-11-56-23(3)45)58-20-32(30)40(52)44(5,39(29)51)60-42(54)37-22(2)13-26(47)17-34(37)49/h6-10,12-14,16-18,35,46-49,55H,11,15,19-20H2,1-5H3/b8-6+,9-7+,29-10-/t35-,43-,44?/m1/s1 |
| InChI Key | OQKLHNURLMVVRL-LJNAWNPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H40O16 |
| Molecular Weight | 824.80 g/mol |
| Exact Mass | 824.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
| 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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.69% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.99% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.33% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.46% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.02% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.59% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.58% | 94.42% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.38% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.18% | 91.24% |
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.
| There are no matching plants. |
| PubChem | 12179190 |
| LOTUS | LTS0136399 |
| wikiData | Q77278836 |