1-hydroxy-3-methoxy-1,2-dimethyl-9H-carbazol-4-one
| Internal ID | 55413405-2648-4b59-992b-128995386fae |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-hydroxy-3-methoxy-1,2-dimethyl-9H-carbazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO3/c1-8-13(19-3)12(17)11-9-6-4-5-7-10(9)16-14(11)15(8,2)18/h4-7,16,18H,1-3H3 |
| InChI Key | XHIVRAVUXVHJKQ-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H15NO3 |
| Molecular Weight | 257.28 g/mol |
| Exact Mass | 257.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 115920-44-0 |
| 1-hydroxy-3-methoxy-1,2-dimethyl-9H-carbazol-4-one |
| 4H-Carbazol-4-one, 1,9-dihydro-1-hydroxy-3-methoxy-1,2-dimethyl-, (+-)- |
| DTXSID00921867 |
| 1-Hydroxy-3-methoxy-1,2-dimethyl-1,9-dihydro-4H-carbazol-4-one |
| 4H-Carbazol-4-one, 1,9-dihydro-1-hydroxy-3-methoxy-1,2-dimethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5349 | 53.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5901 | 59.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein substrate | - | 0.8960 | 89.60% |
| CYP3A4 substrate | + | 0.5660 | 56.60% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.5203 | 52.03% |
| CYP2C19 inhibition | + | 0.6628 | 66.28% |
| CYP2D6 inhibition | - | 0.7966 | 79.66% |
| CYP1A2 inhibition | + | 0.7614 | 76.14% |
| CYP2C8 inhibition | - | 0.7273 | 72.73% |
| CYP inhibitory promiscuity | + | 0.8756 | 87.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4598 | 45.98% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8091 | 80.91% |
| Skin irritation | - | 0.8351 | 83.51% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7576 | 75.76% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5087 | 50.87% |
| Acute Oral Toxicity (c) | III | 0.4964 | 49.64% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | + | 0.6225 | 62.25% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7364 | 73.64% |
| Aromatase binding | + | 0.7977 | 79.77% |
| PPAR gamma | + | 0.5707 | 57.07% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8436 | 84.36% |
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 | 97.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.30% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.11% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.92% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.41% | 85.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.21% | 94.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.96% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.74% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.92% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.67% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.57% | 94.62% |
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 | 3082757 |
| LOTUS | LTS0128128 |
| wikiData | Q82895007 |