6,8-dihydroxy-3-methoxy-3,7-dimethyl-4H-isochromen-1-one
| Internal ID | a0f482f2-a2c7-4731-a2d9-e025dd1e3e8a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-3-methoxy-3,7-dimethyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-6-8(13)4-7-5-12(2,16-3)17-11(15)9(7)10(6)14/h4,13-14H,5H2,1-3H3 |
| InChI Key | NNQXUIIMQDRQFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8554 | 85.54% |
| Caco-2 | + | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5864 | 58.64% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9306 | 93.06% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.9089 | 90.89% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.8518 | 85.18% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.7228 | 72.28% |
| CYP1A2 inhibition | + | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.7055 | 70.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | + | 0.6871 | 68.71% |
| Skin irritation | - | 0.6982 | 69.82% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6412 | 64.12% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.4660 | 46.60% |
| Estrogen receptor binding | + | 0.7662 | 76.62% |
| Androgen receptor binding | + | 0.5815 | 58.15% |
| Thyroid receptor binding | - | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | - | 0.5743 | 57.43% |
| Aromatase binding | - | 0.5136 | 51.36% |
| PPAR gamma | + | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.9071 | 90.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 | 99.47% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.40% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.14% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.05% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.33% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.16% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.47% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.43% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.02% | 96.95% |
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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| There are no matching plants. |
| PubChem | 146684442 |
| LOTUS | LTS0122007 |
| wikiData | Q105182269 |