Isorobustin
| Internal ID | 1c5a96ae-a41b-4e7d-8fe7-a3beea6852fd |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one |
| SMILES (Canonical) | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)C |
| InChI | InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3 |
| InChI Key | IPSRAWJCFVMJBQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 3.60 |
| LMPK12160030 |
| 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 | 99.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.24% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.94% | 96.77% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 96.61% | 80.96% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.85% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.66% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.56% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.08% | 93.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.53% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.48% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.64% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.43% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.65% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.31% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
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.
| Deguelia spruceana |
| PubChem | 54739056 |
| LOTUS | LTS0094009 |
| wikiData | Q105117475 |