Chaetosisoindolinone
| Internal ID | 4f1cbfd4-f1ad-4170-b018-cf7d407b4a18 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3S)-4,5-dihydroxy-6-methoxy-3-methyl-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO4/c1-4-7-5(10(14)11-4)3-6(15-2)8(12)9(7)13/h3-4,12-13H,1-2H3,(H,11,14)/t4-/m0/s1 |
| InChI Key | KOYXFRYZYYRPBH-BYPYZUCNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO4 |
| Molecular Weight | 209.20 g/mol |
| Exact Mass | 209.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9527 | 95.27% |
| Caco-2 | - | 0.6126 | 61.26% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.7063 | 70.63% |
| CYP3A4 substrate | - | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8959 | 89.59% |
| CYP2C9 inhibition | - | 0.9609 | 96.09% |
| CYP2C19 inhibition | - | 0.9500 | 95.00% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | - | 0.5823 | 58.23% |
| CYP2C8 inhibition | - | 0.8357 | 83.57% |
| CYP inhibitory promiscuity | - | 0.8357 | 83.57% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9340 | 93.40% |
| Carcinogenicity (trinary) | Non-required | 0.5963 | 59.63% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.6126 | 61.26% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7288 | 72.88% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8112 | 81.12% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | - | 0.5108 | 51.08% |
| Androgen receptor binding | - | 0.6433 | 64.33% |
| Thyroid receptor binding | - | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | - | 0.5536 | 55.36% |
| Aromatase binding | - | 0.8138 | 81.38% |
| PPAR gamma | - | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | - | 0.6584 | 65.84% |
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 | 95.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.52% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.46% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.27% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.70% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.64% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.65% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.45% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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 | 146683499 |
| LOTUS | LTS0142389 |
| wikiData | Q105144057 |