7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid
| Internal ID | bcfef389-e995-4bd8-a8a0-f29199f39b19 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-2-methyl-4-oxochromene-5-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)O |
| InChI | InChI=1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15) |
| InChI Key | ZCNVIPLKMDPDHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H8O5 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 7-hydroxy-2-methyl-4-oxochromene-5-carboxylic acid |
| CHEBI:178387 |
| 7-hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | - | 0.6503 | 65.03% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7005 | 70.05% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9874 | 98.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein substrate | - | 0.9377 | 93.77% |
| CYP3A4 substrate | - | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.6513 | 65.13% |
| CYP2C19 inhibition | - | 0.9600 | 96.00% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.8107 | 81.07% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.9617 | 96.17% |
| Skin irritation | - | 0.5354 | 53.54% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8390 | 83.90% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.9603 | 96.03% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5691 | 56.91% |
| Acute Oral Toxicity (c) | III | 0.8111 | 81.11% |
| Estrogen receptor binding | - | 0.5360 | 53.60% |
| Androgen receptor binding | + | 0.7106 | 71.06% |
| Thyroid receptor binding | - | 0.7912 | 79.12% |
| Glucocorticoid receptor binding | + | 0.8058 | 80.58% |
| Aromatase binding | - | 0.5108 | 51.08% |
| PPAR gamma | - | 0.5473 | 54.73% |
| Honey bee toxicity | - | 0.9693 | 96.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.34% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.62% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.44% | 81.11% |
| CHEMBL3194 | P02766 | Transthyretin | 88.38% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.09% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.09% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.19% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
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compound!
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