3-Hydroxy-1,2-dimethyl-1,2,3,9-tetrahydrocarbazol-4-one
| Internal ID | f55cdc4c-b712-4778-bf01-ad143708287b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 3-hydroxy-1,2-dimethyl-1,2,3,9-tetrahydrocarbazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15NO2/c1-7-8(2)13(16)14(17)11-9-5-3-4-6-10(9)15-12(7)11/h3-8,13,15-16H,1-2H3 |
| InChI Key | QCKVUTCVXGLZQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H15NO2 |
| Molecular Weight | 229.27 g/mol |
| Exact Mass | 229.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5599 | 55.99% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7264 | 72.64% |
| P-glycoprotein inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein substrate | - | 0.8886 | 88.86% |
| CYP3A4 substrate | + | 0.5073 | 50.73% |
| CYP2C9 substrate | + | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.5190 | 51.90% |
| CYP2C9 inhibition | + | 0.5176 | 51.76% |
| CYP2C19 inhibition | + | 0.7594 | 75.94% |
| CYP2D6 inhibition | - | 0.5335 | 53.35% |
| CYP1A2 inhibition | + | 0.9438 | 94.38% |
| CYP2C8 inhibition | - | 0.8857 | 88.57% |
| CYP inhibitory promiscuity | + | 0.7046 | 70.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4597 | 45.97% |
| Eye corrosion | - | 0.9961 | 99.61% |
| Eye irritation | - | 0.5417 | 54.17% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6917 | 69.17% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.6573 | 65.73% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.6739 | 67.39% |
| Androgen receptor binding | + | 0.6550 | 65.50% |
| Thyroid receptor binding | - | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.5398 | 53.98% |
| Aromatase binding | - | 0.5504 | 55.04% |
| PPAR gamma | + | 0.5674 | 56.74% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3765 | 37.65% |
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 | 95.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.60% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.01% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.80% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
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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| PubChem | 121434244 |
| LOTUS | LTS0175335 |
| wikiData | Q104195681 |