3,8-Dihydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
| Internal ID | 815e0291-4022-48c8-bf23-1f35535f83c6 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 3,8-dihydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O |
| SMILES (Isomeric) | CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O |
| InChI | InChI=1S/C16H16O7/c1-16(20)5-8-9(6-23-16)13(18)11-7(12(8)17)4-10(21-2)14(19)15(11)22-3/h4,19-20H,5-6H2,1-3H3 |
| InChI Key | DVTLXPDGNXTJJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3,8-Dihydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38-dihydroxy-79-dimethoxy-3-methyl-14-dihydrobenzogisochromene-510-dione.jpg "2D Structure of 3,8-Dihydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.7124 | 71.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | - | 0.8644 | 86.44% |
| P-glycoprotein substrate | - | 0.8532 | 85.32% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.6264 | 62.64% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.7132 | 71.32% |
| CYP2D6 inhibition | - | 0.8476 | 84.76% |
| CYP1A2 inhibition | + | 0.5959 | 59.59% |
| CYP2C8 inhibition | - | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6524 | 65.24% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.7555 | 75.55% |
| Skin irritation | - | 0.7402 | 74.02% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8763 | 87.63% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8165 | 81.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6125 | 61.25% |
| Acute Oral Toxicity (c) | III | 0.4224 | 42.24% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.5439 | 54.39% |
| Thyroid receptor binding | - | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | + | 0.8491 | 84.91% |
| Aromatase binding | + | 0.5482 | 54.82% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 98.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.81% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.26% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.95% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.17% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.25% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.81% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.40% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.81% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46848154 |
| LOTUS | LTS0009575 |
| wikiData | Q77501143 |