(3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid methyl ester
| Internal ID | 06d33826-fb0b-499a-aa63-63ea9b747f2a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | methyl (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate |
| SMILES (Canonical) | CC1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)OC |
| InChI | InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1 |
| InChI Key | DNZSCKMZMWYBGM-ZCFIWIBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9480 | 94.80% |
| Caco-2 | + | 0.6337 | 63.37% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.8604 | 86.04% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.8197 | 81.97% |
| CYP2C9 inhibition | - | 0.5241 | 52.41% |
| CYP2C19 inhibition | - | 0.8423 | 84.23% |
| CYP2D6 inhibition | - | 0.7726 | 77.26% |
| CYP1A2 inhibition | + | 0.7210 | 72.10% |
| CYP2C8 inhibition | - | 0.8345 | 83.45% |
| CYP inhibitory promiscuity | - | 0.8548 | 85.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | + | 0.9109 | 91.09% |
| Skin irritation | - | 0.7608 | 76.08% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6672 | 66.72% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5956 | 59.56% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7257 | 72.57% |
| Acute Oral Toxicity (c) | I | 0.3962 | 39.62% |
| Estrogen receptor binding | + | 0.5716 | 57.16% |
| Androgen receptor binding | - | 0.5960 | 59.60% |
| Thyroid receptor binding | - | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | - | 0.6462 | 64.62% |
| Aromatase binding | - | 0.8153 | 81.53% |
| PPAR gamma | - | 0.5790 | 57.90% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8496 | 84.96% |
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 | 98.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.54% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44577732 |
| NPASS | NPC170807 |
| LOTUS | LTS0021643 |
| wikiData | Q104985864 |