7-Hydroxy-1-oxo-1,2-dihydroisoquinoline-5-carboxylic acid
| Internal ID | a215042a-0ba4-4f65-aa8c-5ec33a0d4437 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 7-hydroxy-1-oxo-2H-isoquinoline-5-carboxylic acid |
| SMILES (Canonical) | C1=CNC(=O)C2=C1C(=CC(=C2)O)C(=O)O |
| SMILES (Isomeric) | C1=CNC(=O)C2=C1C(=CC(=C2)O)C(=O)O |
| InChI | InChI=1S/C10H7NO4/c12-5-3-7-6(1-2-11-9(7)13)8(4-5)10(14)15/h1-4,12H,(H,11,13)(H,14,15) |
| InChI Key | QBJOVHFWFSCZCX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H7NO4 |
| Molecular Weight | 205.17 g/mol |
| Exact Mass | 205.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL473873 |
| CHEBI:210824 |
| 7-hydroxy-1-oxo-2H-isoquinoline-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | - | 0.5707 | 57.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6382 | 63.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9409 | 94.09% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein substrate | - | 0.9170 | 91.70% |
| CYP3A4 substrate | - | 0.7408 | 74.08% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9733 | 97.33% |
| CYP2C9 inhibition | - | 0.9652 | 96.52% |
| CYP2C19 inhibition | - | 0.9900 | 99.00% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.5874 | 58.74% |
| CYP2C8 inhibition | - | 0.8231 | 82.31% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9262 | 92.62% |
| Carcinogenicity (trinary) | Non-required | 0.5749 | 57.49% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | + | 0.9792 | 97.92% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9870 | 98.70% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8809 | 88.09% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | - | 0.6083 | 60.83% |
| Androgen receptor binding | + | 0.6061 | 60.61% |
| Thyroid receptor binding | - | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.6125 | 61.25% |
| Aromatase binding | - | 0.6397 | 63.97% |
| PPAR gamma | - | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.3980 | 39.80% |
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 | 94.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.62% | 83.82% |
| CHEMBL3194 | P02766 | Transthyretin | 87.92% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.66% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.62% | 87.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.19% | 83.10% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.35% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.78% | 93.40% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.62% | 94.42% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.33% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24896934 |
| LOTUS | LTS0222635 |
| wikiData | Q104195656 |