5-Carboxymethyl-2-propylchromone
| Internal ID | 3a12c4f6-2ead-4720-bde0-9f51a2142146 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 4-oxo-2-propylchromene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O4/c1-3-5-9-8-11(15)13-10(14(16)17-2)6-4-7-12(13)18-9/h4,6-8H,3,5H2,1-2H3 |
| InChI Key | IPIFNMAPFARTJC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14O4 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.7603 | 76.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6181 | 61.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7882 | 78.82% |
| P-glycoprotein substrate | - | 0.6652 | 66.52% |
| CYP3A4 substrate | - | 0.5199 | 51.99% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.7045 | 70.45% |
| CYP2C9 inhibition | - | 0.6549 | 65.49% |
| CYP2C19 inhibition | - | 0.5717 | 57.17% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | + | 0.7319 | 73.19% |
| CYP2C8 inhibition | + | 0.4710 | 47.10% |
| CYP inhibitory promiscuity | - | 0.5912 | 59.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6259 | 62.59% |
| Eye corrosion | - | 0.9454 | 94.54% |
| Eye irritation | + | 0.6348 | 63.48% |
| Skin irritation | - | 0.8585 | 85.85% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7664 | 76.64% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.9249 | 92.49% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5350 | 53.50% |
| Acute Oral Toxicity (c) | III | 0.7343 | 73.43% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | - | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.5596 | 55.96% |
| Aromatase binding | + | 0.7559 | 75.59% |
| PPAR gamma | + | 0.6518 | 65.18% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9218 | 92.18% |
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 | 97.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.84% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.46% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.32% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.78% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.49% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.43% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.35% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.24% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.68% | 87.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.48% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588214 |
| LOTUS | LTS0020039 |
| wikiData | Q104168990 |