(3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid
| Internal ID | d94a871a-c93e-401c-a47f-3ff8fbd74aa6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid |
| SMILES (Canonical) | CC1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)O |
| InChI | InChI=1S/C11H10O5/c1-5-4-7-6(10(13)14)2-3-8(12)9(7)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m1/s1 |
| InChI Key | QRLBIKRXEQOMSF-RXMQYKEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| BDBM50524020 |
| (3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9357 | 93.57% |
| Caco-2 | - | 0.6917 | 69.17% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9886 | 98.86% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | - | 0.9621 | 96.21% |
| P-glycoprotein substrate | - | 0.9168 | 91.68% |
| CYP3A4 substrate | - | 0.6611 | 66.11% |
| CYP2C9 substrate | + | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | + | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.8662 | 86.62% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | - | 0.5067 | 50.67% |
| CYP2C8 inhibition | - | 0.9299 | 92.99% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5688 | 56.88% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | + | 0.9869 | 98.69% |
| Skin irritation | - | 0.5788 | 57.88% |
| Skin corrosion | - | 0.9037 | 90.37% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8011 | 80.11% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.7908 | 79.08% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | I | 0.5330 | 53.30% |
| Estrogen receptor binding | + | 0.6974 | 69.74% |
| Androgen receptor binding | - | 0.4877 | 48.77% |
| Thyroid receptor binding | - | 0.7549 | 75.49% |
| Glucocorticoid receptor binding | - | 0.5765 | 57.65% |
| Aromatase binding | - | 0.8787 | 87.87% |
| PPAR gamma | - | 0.7354 | 73.54% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 96.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.07% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.78% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
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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| PubChem | 25769005 |
| NPASS | NPC226192 |
| LOTUS | LTS0116376 |
| wikiData | Q105226456 |