Apigenin-7-olate
| Internal ID | 4e3e2f83-fc6f-46af-98b3-a3154f0ef8fa |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-])O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-])O |
| InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 |
| InChI Key | KZNIFHPLKGYRTM-UHFFFAOYSA-M |
| Popularity | 4 references in papers |
| Molecular Formula | C15H9O5- |
| Molecular Weight | 269.23 g/mol |
| Exact Mass | 269.04499838 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:58470 |
| 7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate |
| Q27125811 |
| 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate |
| 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7663 | 76.63% |
| OATP2B1 inhibitior | - | 0.6489 | 64.89% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9833 | 98.33% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6857 | 68.57% |
| P-glycoprotein inhibitior | - | 0.8292 | 82.92% |
| P-glycoprotein substrate | - | 0.9191 | 91.91% |
| CYP3A4 substrate | - | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | + | 0.7574 | 75.74% |
| CYP2C9 inhibition | + | 0.8581 | 85.81% |
| CYP2C19 inhibition | + | 0.5933 | 59.33% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | + | 0.8795 | 87.95% |
| CYP2C8 inhibition | + | 0.7416 | 74.16% |
| CYP inhibitory promiscuity | + | 0.5135 | 51.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.9629 | 96.29% |
| Skin irritation | + | 0.5195 | 51.95% |
| Skin corrosion | - | 0.9858 | 98.58% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8978 | 89.78% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9334 | 93.34% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.9295 | 92.95% |
| Androgen receptor binding | + | 0.9419 | 94.19% |
| Thyroid receptor binding | + | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.9518 | 95.18% |
| Aromatase binding | + | 0.9277 | 92.77% |
| PPAR gamma | + | 0.9395 | 93.95% |
| Honey bee toxicity | - | 0.8335 | 83.35% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8611 | 86.11% |
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 | 95.89% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.73% | 98.35% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.82% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 91.38% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.71% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.87% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.85% | 83.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.34% | 91.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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