1-hydroxy-3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-one
| Internal ID | 43c636c5-95a8-43a9-bde7-98670afecbcd |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-hydroxy-3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO4/c1-8-14(21-4)13(18)12-10-7-9(20-3)5-6-11(10)17-15(12)16(8,2)19/h5-7,17,19H,1-4H3 |
| InChI Key | SMZGKKVSOZURAI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H17NO4 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 115920-42-8 |
| 1-hydroxy-3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-one |
| 4H-Carbazol-4-one, 1,9-dihydro-1-hydroxy-3,6-dimethoxy-1,2-dimethyl-, (+-)- |
| SCHEMBL17817047 |
| DTXSID80921865 |
| 1-Hydroxy-3,6-dimethoxy-1,2-dimethyl-1,9-dihydro-4H-carbazol-4-one |
| 4H-Carbazol-4-one, 1,9-dihydro-1-hydroxy-3,6-dimethoxy-1,2-dimethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5996 | 59.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5681 | 56.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5988 | 59.88% |
| P-glycoprotein inhibitior | - | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.8502 | 85.02% |
| CYP3A4 substrate | + | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.5580 | 55.80% |
| CYP2C9 inhibition | - | 0.5840 | 58.40% |
| CYP2C19 inhibition | + | 0.5452 | 54.52% |
| CYP2D6 inhibition | - | 0.7754 | 77.54% |
| CYP1A2 inhibition | + | 0.7401 | 74.01% |
| CYP2C8 inhibition | - | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | + | 0.8419 | 84.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4528 | 45.28% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.6537 | 65.37% |
| Skin irritation | - | 0.8339 | 83.39% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6840 | 68.40% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.4927 | 49.27% |
| Estrogen receptor binding | + | 0.8558 | 85.58% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | + | 0.8478 | 84.78% |
| Aromatase binding | + | 0.8859 | 88.59% |
| PPAR gamma | + | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.36% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.01% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.91% | 85.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.79% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.15% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.88% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.52% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.20% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3082756 |
| LOTUS | LTS0028166 |
| wikiData | Q82895004 |