(3R)-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
| Internal ID | 6bf115d8-891b-4961-942e-0dbea99bbbc5 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (3R)-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6H,7-8H2,1-4H3/t17-/m1/s1 |
| InChI Key | WMYRMMYCWCWHRH-QGZVFWFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R)-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3r-379-trimethoxy-3-methyl-14-dihydrobenzogisochromene-510-dione.jpg "2D Structure of (3R)-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8537 | 85.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5567 | 55.67% |
| P-glycoprotein inhibitior | - | 0.7259 | 72.59% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | + | 0.5784 | 57.84% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8247 | 82.47% |
| CYP3A4 inhibition | + | 0.5610 | 56.10% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | + | 0.5741 | 57.41% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | + | 0.7385 | 73.85% |
| CYP2C8 inhibition | - | 0.7460 | 74.60% |
| CYP inhibitory promiscuity | - | 0.5610 | 56.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | + | 0.5291 | 52.91% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7607 | 76.07% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7803 | 78.03% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8418 | 84.18% |
| Acute Oral Toxicity (c) | III | 0.4831 | 48.31% |
| Estrogen receptor binding | + | 0.8698 | 86.98% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | + | 0.6957 | 69.57% |
| PPAR gamma | + | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 93.21% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.03% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.03% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.12% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.34% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.19% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.43% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.42% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.79% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.41% | 96.67% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.72% | 92.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102345061 |
| LOTUS | LTS0213662 |
| wikiData | Q105308921 |