Scorpinone
| Internal ID | 0999f081-8999-4509-bedd-3f9c97973628 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 7,9-dimethoxy-3-methylbenzo[g]isoquinoline-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3 |
| InChI Key | ZEJGLXXBAAPUPK-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H13NO4 |
| Molecular Weight | 283.28 g/mol |
| Exact Mass | 283.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL1164378 |
| 7,9-dimethoxy-3-methylbenzo[g]isoquinoline-5,10-dione |
| InChI=1/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6466 | 64.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9793 | 97.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.6579 | 65.79% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | + | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.7843 | 78.43% |
| CYP3A4 inhibition | + | 0.5672 | 56.72% |
| CYP2C9 inhibition | - | 0.9467 | 94.67% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | + | 0.7884 | 78.84% |
| CYP2C8 inhibition | - | 0.6095 | 60.95% |
| CYP inhibitory promiscuity | - | 0.5932 | 59.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5832 | 58.32% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | + | 0.5953 | 59.53% |
| Skin irritation | - | 0.8756 | 87.56% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9689 | 96.89% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | III | 0.5475 | 54.75% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.5509 | 55.09% |
| Thyroid receptor binding | + | 0.7045 | 70.45% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | + | 0.7403 | 74.03% |
| PPAR gamma | - | 0.4903 | 49.03% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4118 | 41.18% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.30% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.12% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.11% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.38% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.01% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.04% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.98% | 96.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.65% | 93.31% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.50% | 93.65% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.32% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.11% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.54% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.86% | 95.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.36% | 85.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.28% | 96.47% |
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 | 11000531 |
| LOTUS | LTS0269242 |
| wikiData | Q77424808 |