Kaempferol oxoanion
| Internal ID | bf330c4b-b5b6-4539-a931-f3b6fbda4cdd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-olate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O |
| InChI | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 |
| InChI Key | IYRMWMYZSQPJKC-UHFFFAOYSA-M |
| Popularity | 7 references in papers |
| Molecular Formula | C15H9O6- |
| Molecular Weight | 285.23 g/mol |
| Exact Mass | 285.03991300 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEBI:58573 |
| Q27125887 |
| 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-olate |
| 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8545 | 85.45% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4993 | 49.93% |
| OATP2B1 inhibitior | + | 0.5370 | 53.70% |
| OATP1B1 inhibitior | + | 0.8121 | 81.21% |
| OATP1B3 inhibitior | - | 0.5584 | 55.84% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5434 | 54.34% |
| P-glycoprotein inhibitior | - | 0.8576 | 85.76% |
| P-glycoprotein substrate | - | 0.8578 | 85.78% |
| CYP3A4 substrate | + | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | + | 0.6685 | 66.85% |
| CYP2C9 inhibition | + | 0.8385 | 83.85% |
| CYP2C19 inhibition | + | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.8847 | 88.47% |
| CYP inhibitory promiscuity | + | 0.6876 | 68.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.9669 | 96.69% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9143 | 91.43% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8042 | 80.42% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | II | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.8946 | 89.46% |
| Androgen receptor binding | + | 0.9001 | 90.01% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.9172 | 91.72% |
| Aromatase binding | + | 0.9089 | 90.89% |
| PPAR gamma | + | 0.9131 | 91.31% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8965 | 89.65% |
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 | 97.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.37% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.77% | 98.35% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.82% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.34% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.06% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.56% | 91.38% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.40% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
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compound!
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