4,6-dihydroxy-2,3-dihydro-1H-isoindol-1-one
| Internal ID | 96671de2-8e85-4877-845e-fb17a1350600 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 4,6-dihydroxy-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | C1C2=C(C=C(C=C2O)O)C(=O)N1 |
| SMILES (Isomeric) | C1C2=C(C=C(C=C2O)O)C(=O)N1 |
| InChI | InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12) |
| InChI Key | PEXQCRHMVUGFFA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H7NO3 |
| Molecular Weight | 165.15 g/mol |
| Exact Mass | 165.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 4,6-dihydroxy-2,3-dihydro-1H-isoindol-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7213 | 72.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7302 | 73.02% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9640 | 96.40% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9292 | 92.92% |
| CYP3A4 substrate | - | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.9917 | 99.17% |
| CYP2C9 inhibition | - | 0.9578 | 95.78% |
| CYP2C19 inhibition | - | 0.9398 | 93.98% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.5698 | 56.98% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.9585 | 95.85% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7719 | 77.19% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5194 | 51.94% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | - | 0.7467 | 74.67% |
| Androgen receptor binding | - | 0.6803 | 68.03% |
| Thyroid receptor binding | - | 0.5813 | 58.13% |
| Glucocorticoid receptor binding | - | 0.7320 | 73.20% |
| Aromatase binding | - | 0.7591 | 75.91% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8361 | 83.61% |
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 | 98.09% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.08% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.82% | 95.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.29% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.61% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.42% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.52% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 82.04% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.67% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.64% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.01% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71551884 |
| LOTUS | LTS0133190 |
| wikiData | Q77496809 |