5-(Carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propylchromene-7-carboxylic acid
| Internal ID | 46e32e01-1e1b-4ab6-9450-57b65e1eec75 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propylchromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O9/c1-2-4-11-9-15(25)17-10(8-16(26)27)7-12(22(29)30)18(21(17)31-11)20(28)19-13(23)5-3-6-14(19)24/h3,5-7,9,23-24H,2,4,8H2,1H3,(H,26,27)(H,29,30) |
| InChI Key | UOWFIGRXUGGISU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H18O9 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| SCHEMBL17867272 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8937 | 89.37% |
| Caco-2 | - | 0.7926 | 79.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 0.5589 | 55.89% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7000 | 70.00% |
| P-glycoprotein inhibitior | - | 0.7137 | 71.37% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | - | 0.5224 | 52.24% |
| CYP2C9 substrate | + | 0.6395 | 63.95% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.6139 | 61.39% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.7366 | 73.66% |
| CYP2C8 inhibition | + | 0.5481 | 54.81% |
| CYP inhibitory promiscuity | - | 0.8798 | 87.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6765 | 67.65% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6911 | 69.11% |
| Skin irritation | - | 0.7127 | 71.27% |
| Skin corrosion | - | 0.8931 | 89.31% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4237 | 42.37% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6878 | 68.78% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.6900 | 69.00% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8752 | 87.52% |
| Honey bee toxicity | - | 0.9290 | 92.90% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9384 | 93.84% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.16% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.88% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.24% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.64% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.36% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.44% | 95.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.64% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.35% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.11% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.10% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11004439 |
| LOTUS | LTS0135260 |
| wikiData | Q75066902 |