7-hydroxy-6-oxo-2,5-dihydro-1H-isoquinoline-3-carboxylic acid
| Internal ID | 88afd311-b582-4057-820e-7ae271c5c5ac |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 7-hydroxy-6-oxo-2,5-dihydro-1H-isoquinoline-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h1,3,11,13H,2,4H2,(H,14,15) |
| InChI Key | ZPZAOBSARYZTDT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H9NO4 |
| Molecular Weight | 207.18 g/mol |
| Exact Mass | 207.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8693 | 86.93% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | - | 0.9902 | 99.02% |
| P-glycoprotein substrate | - | 0.8663 | 86.63% |
| CYP3A4 substrate | - | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8307 | 83.07% |
| CYP3A4 inhibition | - | 0.9837 | 98.37% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.7127 | 71.27% |
| CYP2C8 inhibition | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.9564 | 95.64% |
| Skin irritation | - | 0.7373 | 73.73% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8481 | 84.81% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6133 | 61.33% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | - | 0.9024 | 90.24% |
| Androgen receptor binding | - | 0.7532 | 75.32% |
| Thyroid receptor binding | - | 0.7477 | 74.77% |
| Glucocorticoid receptor binding | - | 0.7009 | 70.09% |
| Aromatase binding | - | 0.8622 | 86.22% |
| PPAR gamma | - | 0.6193 | 61.93% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.4561 | 45.61% |
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 | 95.22% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.02% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163116296 |
| LOTUS | LTS0152181 |
| wikiData | Q105381338 |