Hernancorizin
| Internal ID | bbf2d3e1-6660-47ba-ba4c-29434ed0d4a7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-22-9-4-12(20)18-13(21)8-14(25-17(18)5-9)10-6-15(23-2)16(24-3)7-11(10)19/h4-8,19-20H,1-3H3 |
| InChI Key | GAZAWYKMEQJTCX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:69454 |
| Q27137791 |
| 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.8343 | 83.43% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7070 | 70.70% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5493 | 54.93% |
| P-glycoprotein inhibitior | + | 0.8131 | 81.31% |
| P-glycoprotein substrate | - | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.7237 | 72.37% |
| CYP2C9 inhibition | - | 0.6863 | 68.63% |
| CYP2C19 inhibition | + | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | + | 0.8642 | 86.42% |
| CYP2C8 inhibition | + | 0.5317 | 53.17% |
| CYP inhibitory promiscuity | + | 0.7231 | 72.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.7587 | 75.87% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7063 | 70.63% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.9185 | 91.85% |
| Androgen receptor binding | + | 0.7014 | 70.14% |
| Thyroid receptor binding | + | 0.6827 | 68.27% |
| Glucocorticoid receptor binding | + | 0.8899 | 88.99% |
| Aromatase binding | + | 0.7453 | 74.53% |
| PPAR gamma | + | 0.7958 | 79.58% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8969 | 89.69% |
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 | 96.34% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.35% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 94.27% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.76% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.66% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.83% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.60% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.19% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.47% | 91.49% |
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compound!
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