Kaempferol 3,7-di-O-sulfate
| Internal ID | abb2819a-37d4-4cb8-b9d9-137bf72c05da |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O |
| InChI | InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24) |
| InChI Key | CBWPMMFEOJLIPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10O12S2 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 445.96136810 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| LMPK12111999 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8529 | 85.29% |
| Caco-2 | - | 0.7737 | 77.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5299 | 52.99% |
| OATP2B1 inhibitior | + | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5071 | 50.71% |
| P-glycoprotein inhibitior | - | 0.5536 | 55.36% |
| P-glycoprotein substrate | - | 0.8726 | 87.26% |
| CYP3A4 substrate | + | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.6836 | 68.36% |
| CYP2C19 inhibition | - | 0.7982 | 79.82% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | - | 0.5499 | 54.99% |
| CYP2C8 inhibition | + | 0.8307 | 83.07% |
| CYP inhibitory promiscuity | - | 0.7211 | 72.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5408 | 54.08% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9049 | 90.49% |
| Eye irritation | + | 0.5933 | 59.33% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.8514 | 85.14% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6508 | 65.08% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.6203 | 62.03% |
| Estrogen receptor binding | + | 0.6527 | 65.27% |
| Androgen receptor binding | + | 0.9264 | 92.64% |
| Thyroid receptor binding | - | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | - | 0.4700 | 47.00% |
| Aromatase binding | - | 0.5292 | 52.92% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.8328 | 83.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 95.11% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.99% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.96% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.39% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 89.06% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.21% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.77% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.22% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.79% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12988285 |
| NPASS | NPC308314 |
| LOTUS | LTS0174773 |
| wikiData | Q104952893 |