Iiq A
| Internal ID | 61e80a86-387b-4a85-b05f-e310a563e15f |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,7-dihydroxy-6-methoxy-3-methyl-2H-benzo[f]isoindole-4,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H11NO5/c1-5-9-7(4-15-5)11(17)6-3-8(16)14(20-2)13(19)10(6)12(9)18/h3-4,15-16,19H,1-2H3 |
| InChI Key | HTWQLBCQBLVVQG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H11NO5 |
| Molecular Weight | 273.24 g/mol |
| Exact Mass | 273.06372245 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| RefChem:147749 |
| CHEBI:225934 |
| 5,7-dihydroxy-6-methoxy-3-methyl-2H-benzo[]isoindole-4,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.5175 | 51.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5787 | 57.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein substrate | - | 0.9244 | 92.44% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.6091 | 60.91% |
| CYP2C9 inhibition | - | 0.7056 | 70.56% |
| CYP2C19 inhibition | - | 0.6215 | 62.15% |
| CYP2D6 inhibition | - | 0.6628 | 66.28% |
| CYP1A2 inhibition | + | 0.7376 | 73.76% |
| CYP2C8 inhibition | - | 0.7957 | 79.57% |
| CYP inhibitory promiscuity | + | 0.6800 | 68.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4740 | 47.40% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.7671 | 76.71% |
| Skin irritation | - | 0.8544 | 85.44% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.6456 | 64.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7738 | 77.38% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6445 | 64.45% |
| skin sensitisation | - | 0.9203 | 92.03% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7229 | 72.29% |
| Acute Oral Toxicity (c) | III | 0.5636 | 56.36% |
| Estrogen receptor binding | + | 0.5675 | 56.75% |
| Androgen receptor binding | - | 0.6949 | 69.49% |
| Thyroid receptor binding | - | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | + | 0.7806 | 78.06% |
| Aromatase binding | + | 0.5725 | 57.25% |
| PPAR gamma | + | 0.6055 | 60.55% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7508 | 75.08% |
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 | 95.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.00% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.45% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.80% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.30% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.69% | 81.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.38% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.19% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.57% | 93.18% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.98% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.26% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.12% | 96.67% |
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 | 139589413 |
| LOTUS | LTS0060484 |
| wikiData | Q104168393 |