(3R)-6-hydroxy-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
| Internal ID | de674c98-42a3-45ae-8d74-0237a4627b0b |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (3R)-6-hydroxy-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O7/c1-17(23-4)6-8-9(7-24-17)15(19)12-10(21-2)5-11(22-3)16(20)13(12)14(8)18/h5,20H,6-7H2,1-4H3/t17-/m1/s1 |
| InChI Key | HTKDSIDCAMCWKM-QGZVFWFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O7 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R)-6-hydroxy-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3r-6-hydroxy-379-trimethoxy-3-methyl-14-dihydrobenzogisochromene-510-dione.jpg "2D Structure of (3R)-6-hydroxy-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7462 | 74.62% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7401 | 74.01% |
| P-glycoprotein inhibitior | - | 0.7721 | 77.21% |
| P-glycoprotein substrate | - | 0.8361 | 83.61% |
| CYP3A4 substrate | + | 0.5778 | 57.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.5279 | 52.79% |
| CYP2C9 inhibition | - | 0.8229 | 82.29% |
| CYP2C19 inhibition | - | 0.6060 | 60.60% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | + | 0.6169 | 61.69% |
| CYP2C8 inhibition | - | 0.6907 | 69.07% |
| CYP inhibitory promiscuity | - | 0.8172 | 81.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.5873 | 58.73% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8886 | 88.86% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6762 | 67.62% |
| Acute Oral Toxicity (c) | III | 0.4155 | 41.55% |
| Estrogen receptor binding | + | 0.8712 | 87.12% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.8411 | 84.11% |
| Aromatase binding | + | 0.5938 | 59.38% |
| PPAR gamma | + | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.8556 | 85.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.07% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.83% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.15% | 98.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.00% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.97% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.91% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.21% | 96.43% |
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 | 163086263 |
| LOTUS | LTS0044621 |
| wikiData | Q105033471 |