1,2-dihydroxy-1,2-dimethyl-9H-carbazole-3,4-dione
| Internal ID | 4f7461da-3b8c-4133-b5ef-dd276589b398 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1,2-dihydroxy-1,2-dimethyl-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO4/c1-13(18)11-9(10(16)12(17)14(13,2)19)7-5-3-4-6-8(7)15-11/h3-6,15,18-19H,1-2H3 |
| InChI Key | WNTCGGSSMULYPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13NO4 |
| Molecular Weight | 259.26 g/mol |
| Exact Mass | 259.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | - | 0.7450 | 74.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6378 | 63.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.9460 | 94.60% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.9069 | 90.69% |
| CYP2C9 inhibition | - | 0.7891 | 78.91% |
| CYP2C19 inhibition | - | 0.7416 | 74.16% |
| CYP2D6 inhibition | - | 0.8451 | 84.51% |
| CYP1A2 inhibition | + | 0.6416 | 64.16% |
| CYP2C8 inhibition | - | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | - | 0.5950 | 59.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.7927 | 79.27% |
| Skin irritation | - | 0.8100 | 81.00% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7304 | 73.04% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6283 | 62.83% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.5610 | 56.10% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | + | 0.7345 | 73.45% |
| PPAR gamma | + | 0.6173 | 61.73% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7438 | 74.38% |
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 | 97.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.90% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.68% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.52% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.96% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.62% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.48% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162931770 |
| LOTUS | LTS0251959 |
| wikiData | Q104200450 |