6,8-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydroisochromen-1-one
| Internal ID | 7db9d1fa-8c3e-4854-be33-807f05b7b4ef |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/c1-21-14-5-8(2-3-11(14)18)13-6-9-4-10(17)7-12(19)15(9)16(20)22-13/h2-5,7,13,17-19H,6H2,1H3 |
| InChI Key | OCYYJYJYJGIGDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8438 | 84.38% |
| Caco-2 | + | 0.6698 | 66.98% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | - | 0.5913 | 59.13% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7938 | 79.38% |
| P-glycoprotein inhibitior | - | 0.8684 | 86.84% |
| P-glycoprotein substrate | - | 0.9144 | 91.44% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 0.5444 | 54.44% |
| CYP2D6 substrate | - | 0.7993 | 79.93% |
| CYP3A4 inhibition | + | 0.5474 | 54.74% |
| CYP2C9 inhibition | + | 0.7647 | 76.47% |
| CYP2C19 inhibition | + | 0.5788 | 57.88% |
| CYP2D6 inhibition | - | 0.5768 | 57.68% |
| CYP1A2 inhibition | + | 0.6395 | 63.95% |
| CYP2C8 inhibition | + | 0.4946 | 49.46% |
| CYP inhibitory promiscuity | + | 0.6243 | 62.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.9173 | 91.73% |
| Skin irritation | - | 0.6706 | 67.06% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | + | 0.8659 | 86.59% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.9390 | 93.90% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.7231 | 72.31% |
| Androgen receptor binding | + | 0.5939 | 59.39% |
| Thyroid receptor binding | + | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6698 | 66.98% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8256 | 82.56% |
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 | 98.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.98% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.41% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.25% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.83% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.79% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.98% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 82.66% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.92% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.91% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49871294 |
| LOTUS | LTS0162019 |
| wikiData | Q105189653 |