9H-Carbazole, 3,4-dimethoxy-1,2,9-trimethyl-
| Internal ID | 323df712-46e9-4e00-92e7-5145f656dc95 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 3,4-dimethoxy-1,2,9-trimethylcarbazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H19NO2/c1-10-11(2)16(19-4)17(20-5)14-12-8-6-7-9-13(12)18(3)15(10)14/h6-9H,1-5H3 |
| InChI Key | UAJCNJZXIVBDSU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H19NO2 |
| Molecular Weight | 269.34 g/mol |
| Exact Mass | 269.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 23.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 9H-Carbazole, 3,4-dimethoxy-1,2,9-trimethyl- |
| 3,4-Dimethoxy-1,2,9-trimethyl-9H-carbazole |
| 150692-75-4 |
| DTXSID60164591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9060 | 90.60% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6379 | 63.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7098 | 70.98% |
| BSEP inhibitior | - | 0.5789 | 57.89% |
| P-glycoprotein inhibitior | - | 0.8712 | 87.12% |
| P-glycoprotein substrate | - | 0.8034 | 80.34% |
| CYP3A4 substrate | + | 0.5151 | 51.51% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.6835 | 68.35% |
| CYP3A4 inhibition | + | 0.5052 | 50.52% |
| CYP2C9 inhibition | + | 0.5534 | 55.34% |
| CYP2C19 inhibition | + | 0.9070 | 90.70% |
| CYP2D6 inhibition | + | 0.5712 | 57.12% |
| CYP1A2 inhibition | + | 0.9423 | 94.23% |
| CYP2C8 inhibition | - | 0.7457 | 74.57% |
| CYP inhibitory promiscuity | + | 0.8939 | 89.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9418 | 94.18% |
| Carcinogenicity (trinary) | Warning | 0.5007 | 50.07% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | + | 0.5626 | 56.26% |
| Skin irritation | - | 0.8291 | 82.91% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4922 | 49.22% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8354 | 83.54% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | + | 0.6279 | 62.79% |
| Androgen receptor binding | - | 0.5387 | 53.87% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | - | 0.5212 | 52.12% |
| Aromatase binding | + | 0.5950 | 59.50% |
| PPAR gamma | - | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.6510 | 65.10% |
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 | 96.65% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.46% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.76% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.37% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.73% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.65% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3073588 |
| LOTUS | LTS0244381 |
| wikiData | Q83033648 |