Kaempferol Tetraacetate
| Internal ID | be9d2324-9f1e-473a-b9f4-625e2c3c5e98 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | [4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3 |
| InChI Key | UXAYHERJWMTSFV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H18O10 |
| Molecular Weight | 454.40 g/mol |
| Exact Mass | 454.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| [4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate |
| (4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl) acetate |
| RefChem:150812 |
| Kaempferol tetraacetic acid |
| 16274-11-6 |
| KAEMPFEROLTETRAACETATE |
| 4H-1-Benzopyran-4-one, 3,5,7-tris(acetyloxy)-2-[4-(acetyloxy)phenyl]- |
| Flavone, 3,4',5,7-tetrahydroxy-, tetraacetate (7CI,8CI); 3,5,7-Tris(acetyloxy)-2-[4-(acetyloxy)phenyl]-4H-1-benzopyran-4-one |
| CHEMBL458917 |
| orb1682270 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9579 | 95.79% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9177 | 91.77% |
| P-glycoprotein inhibitior | + | 0.9000 | 90.00% |
| P-glycoprotein substrate | - | 0.8765 | 87.65% |
| CYP3A4 substrate | + | 0.5472 | 54.72% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9872 | 98.72% |
| CYP1A2 inhibition | + | 0.9106 | 91.06% |
| CYP2C8 inhibition | + | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | + | 0.5054 | 50.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5717 | 57.17% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8120 | 81.20% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | + | 0.5836 | 58.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8597 | 85.97% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5407 | 54.07% |
| Acute Oral Toxicity (c) | III | 0.4839 | 48.39% |
| Estrogen receptor binding | + | 0.8970 | 89.70% |
| Androgen receptor binding | + | 0.9120 | 91.20% |
| Thyroid receptor binding | - | 0.4878 | 48.78% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | - | 0.5945 | 59.45% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 97.55% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.20% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.28% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.11% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.23% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.14% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.36% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.28% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.97% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.19% | 95.50% |
| PubChem | 14130926 |
| NPASS | NPC474037 |
| ChEMBL | CHEMBL458917 |