7,9-Dihydroxy-3-methylbenzo[g]isoquinoline-5,10-dione
| Internal ID | 9330a528-bb47-4939-a2f1-c6238153a644 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 7,9-dihydroxy-3-methylbenzo[g]isoquinoline-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H9NO4/c1-6-2-8-10(5-15-6)14(19)12-9(13(8)18)3-7(16)4-11(12)17/h2-5,16-17H,1H3 |
| InChI Key | DMYUIQAFBNMGTM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H9NO4 |
| Molecular Weight | 255.22 g/mol |
| Exact Mass | 255.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 87.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,9-Dihydroxy-3-methylbenzo[g]isoquinoline-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/79-dihydroxy-3-methylbenzogisoquinoline-510-dione.jpg "2D Structure of 7,9-Dihydroxy-3-methylbenzo[g]isoquinoline-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.5749 | 57.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7228 | 72.28% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9081 | 90.81% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.5059 | 50.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.6535 | 65.35% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.8706 | 87.06% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | + | 0.7033 | 70.33% |
| CYP2C8 inhibition | - | 0.6874 | 68.74% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6673 | 66.73% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.5256 | 52.56% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6268 | 62.68% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9226 | 92.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.7241 | 72.41% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.5702 | 57.02% |
| Thyroid receptor binding | - | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.8471 | 84.71% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4915 | 49.15% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.61% | 96.12% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.67% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.82% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.15% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.25% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.09% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.31% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.75% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.70% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.21% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.19% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.75% | 96.67% |
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 | 11118641 |
| LOTUS | LTS0108069 |
| wikiData | Q104985408 |