1-(Hydroxymethyl)-7-methoxy-6-methylisoquinoline-5,8-dione
| Internal ID | 925bb7f4-30b3-43ba-b930-b7d5d7d79b5b |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 1-(hydroxymethyl)-7-methoxy-6-methylisoquinoline-5,8-dione |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(C1=O)C=CN=C2CO)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C1=O)C=CN=C2CO)OC |
| InChI | InChI=1S/C12H11NO4/c1-6-10(15)7-3-4-13-8(5-14)9(7)11(16)12(6)17-2/h3-4,14H,5H2,1-2H3 |
| InChI Key | RKJCLRAJHCIHAH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11NO4 |
| Molecular Weight | 233.22 g/mol |
| Exact Mass | 233.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL507720 |
| SCHEMBL7261680 |
| 5,8-isoquinolinedione, 1-(hydroxymethyl)-7-methoxy-6-methyl- |
| InChI=1/C12H11NO4/c1-6-10(15)7-3-4-13-8(5-14)9(7)11(16)12(6)17-2/h3-4,14H,5H2,1-2H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.7643 | 76.43% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6283 | 62.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9505 | 95.05% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | - | 0.9441 | 94.41% |
| P-glycoprotein substrate | - | 0.8407 | 84.07% |
| CYP3A4 substrate | - | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | + | 0.7131 | 71.31% |
| CYP2C9 inhibition | - | 0.6071 | 60.71% |
| CYP2C19 inhibition | - | 0.5668 | 56.68% |
| CYP2D6 inhibition | - | 0.7783 | 77.83% |
| CYP1A2 inhibition | + | 0.6696 | 66.96% |
| CYP2C8 inhibition | - | 0.7229 | 72.29% |
| CYP inhibitory promiscuity | + | 0.7296 | 72.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9118 | 91.18% |
| Carcinogenicity (trinary) | Non-required | 0.7276 | 72.76% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.7115 | 71.15% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7340 | 73.40% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4765 | 47.65% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | - | 0.6020 | 60.20% |
| Androgen receptor binding | - | 0.4883 | 48.83% |
| Thyroid receptor binding | - | 0.6838 | 68.38% |
| Glucocorticoid receptor binding | - | 0.7349 | 73.49% |
| Aromatase binding | - | 0.4861 | 48.61% |
| PPAR gamma | - | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7196 | 71.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.26% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.68% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.07% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.24% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.66% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 639533 |
| LOTUS | LTS0177656 |
| wikiData | Q104400989 |