Sorazolon D2
| Internal ID | 1d715f3e-4fa4-4861-84b3-8f9f46aca2aa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1R,2S)-2-hydroxy-1-methoxy-1,2-dimethyl-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO4/c1-14(19)13(18)11(17)10-8-6-4-5-7-9(8)16-12(10)15(14,2)20-3/h4-7,16,19H,1-3H3/t14-,15-/m1/s1 |
| InChI Key | XDBOXJBUCNNICT-HUUCEWRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H15NO4 |
| Molecular Weight | 273.28 g/mol |
| Exact Mass | 273.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 79.40 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3799474 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.5771 | 57.71% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7851 | 78.51% |
| P-glycoprotein inhibitior | - | 0.9052 | 90.52% |
| P-glycoprotein substrate | - | 0.9264 | 92.64% |
| CYP3A4 substrate | + | 0.5778 | 57.78% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.6852 | 68.52% |
| CYP2C9 inhibition | - | 0.7143 | 71.43% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8585 | 85.85% |
| CYP1A2 inhibition | + | 0.5273 | 52.73% |
| CYP2C8 inhibition | - | 0.6158 | 61.58% |
| CYP inhibitory promiscuity | + | 0.6848 | 68.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.7158 | 71.58% |
| Skin irritation | - | 0.8518 | 85.18% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7425 | 74.25% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.9053 | 90.53% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6899 | 68.99% |
| Acute Oral Toxicity (c) | III | 0.5526 | 55.26% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | + | 0.7714 | 77.14% |
| Thyroid receptor binding | + | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.5811 | 58.11% |
| Aromatase binding | + | 0.6972 | 69.72% |
| PPAR gamma | + | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.7976 | 79.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3743 | 37.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.48% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 92.21% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.09% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.90% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.36% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.33% | 88.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.32% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.64% | 81.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.16% | 94.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.30% | 92.97% |
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 | 127047868 |
| LOTUS | LTS0187150 |
| wikiData | Q105325600 |