2H-1-Benzopyran-5-acetic acid, 3,4-dihydro-7-hydroxy-2-methyl-4-oxo-, (S)-
| Internal ID | 4ae2d2fd-95dc-4bf2-93a4-07d1ec9de853 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-[(2S)-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl]acetic acid |
| SMILES (Canonical) | CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O |
| SMILES (Isomeric) | C[C@H]1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O |
| InChI | InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)/t6-/m0/s1 |
| InChI Key | MONKQYHCNQSQHL-LURJTMIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2H-1-Benzopyran-5-acetic acid, 3,4-dihydro-7-hydroxy-2-methyl-4-oxo-, (S)- |
| 94356-37-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9386 | 93.86% |
| Caco-2 | + | 0.5483 | 54.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.9038 | 90.38% |
| CYP3A4 substrate | - | 0.5922 | 59.22% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.7705 | 77.05% |
| CYP2C9 inhibition | - | 0.6833 | 68.33% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | - | 0.8838 | 88.38% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.9562 | 95.62% |
| Skin irritation | - | 0.6794 | 67.94% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6244 | 62.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7471 | 74.71% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6550 | 65.50% |
| Acute Oral Toxicity (c) | I | 0.5930 | 59.30% |
| Estrogen receptor binding | - | 0.6724 | 67.24% |
| Androgen receptor binding | + | 0.5712 | 57.12% |
| Thyroid receptor binding | - | 0.7988 | 79.88% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | - | 0.7963 | 79.63% |
| PPAR gamma | - | 0.6350 | 63.50% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9215 | 92.15% |
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 | 98.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.39% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.46% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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