4,6,8-Trihydroxy-3-methoxy-3,7-dimethylisochroman-1-one
| Internal ID | eb10ffa5-df98-46a6-b1c2-c3b5c8397fe6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4,6,8-trihydroxy-3-methoxy-3,7-dimethyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O6/c1-5-7(13)4-6-8(9(5)14)11(16)18-12(2,17-3)10(6)15/h4,10,13-15H,1-3H3 |
| InChI Key | JFNJJCWJWUOTOS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O6 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 1942847-03-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8061 | 80.61% |
| Caco-2 | - | 0.5251 | 52.51% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5424 | 54.24% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein substrate | - | 0.8731 | 87.31% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.7053 | 70.53% |
| CYP2C9 inhibition | - | 0.9686 | 96.86% |
| CYP2C19 inhibition | - | 0.8793 | 87.93% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.5695 | 56.95% |
| CYP2C8 inhibition | + | 0.5593 | 55.93% |
| CYP inhibitory promiscuity | - | 0.6257 | 62.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9641 | 96.41% |
| Eye irritation | - | 0.6884 | 68.84% |
| Skin irritation | - | 0.6463 | 64.63% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7599 | 75.99% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6169 | 61.69% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5899 | 58.99% |
| Acute Oral Toxicity (c) | III | 0.4715 | 47.15% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | + | 0.5468 | 54.68% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.6092 | 60.92% |
| Aromatase binding | - | 0.5390 | 53.90% |
| PPAR gamma | + | 0.6075 | 60.75% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8185 | 81.85% |
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 | 99.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.96% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.13% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.52% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.37% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.05% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.03% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585494 |
| LOTUS | LTS0227748 |
| wikiData | Q104169474 |