3,4-Dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-1H-2-benzopyran-7-carboxylic acid
| Internal ID | 8ac05247-7666-4693-b744-8731e0758535 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | 6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17) |
| InChI Key | VVVMDYGNIVXIIG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O6 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 16051-38-0 |
| RefChem:271041 |
| 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-isocoumarin-7-carboxylic acid |
| 6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid |
| DTXSID001132212 |
| 6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid |
| NS00067043 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8954 | 89.54% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6778 | 67.78% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.7723 | 77.23% |
| OATP1B3 inhibitior | + | 0.8703 | 87.03% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | - | 0.8779 | 87.79% |
| P-glycoprotein substrate | - | 0.9034 | 90.34% |
| CYP3A4 substrate | - | 0.5883 | 58.83% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | - | 0.7867 | 78.67% |
| CYP2C19 inhibition | - | 0.9711 | 97.11% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.5358 | 53.58% |
| CYP2C8 inhibition | - | 0.8241 | 82.41% |
| CYP inhibitory promiscuity | - | 0.8073 | 80.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | + | 0.6091 | 60.91% |
| Skin irritation | - | 0.5474 | 54.74% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6852 | 68.52% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7312 | 73.12% |
| Acute Oral Toxicity (c) | III | 0.4745 | 47.45% |
| Estrogen receptor binding | + | 0.5575 | 55.75% |
| Androgen receptor binding | - | 0.5651 | 56.51% |
| Thyroid receptor binding | - | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.5583 | 55.83% |
| Aromatase binding | - | 0.5723 | 57.23% |
| PPAR gamma | - | 0.6851 | 68.51% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.52% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.59% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.65% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15558919 |
| LOTUS | LTS0224789 |
| wikiData | Q105297918 |