Terezine C
| Internal ID | c1f9c973-4406-4423-9d96-5628c6382e39 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (3R,6R)-6-hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O5/c1-10(2)16(23-4)13(20)17-15(21,14(18-16)22-3)12(19)11-8-6-5-7-9-11/h5-10,12,19,21H,1-4H3,(H,17,20)/t12-,15-,16-/m1/s1 |
| InChI Key | GOQWKAOJTXJMMW-DAXOMENPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H22N2O5 |
| Molecular Weight | 322.36 g/mol |
| Exact Mass | 322.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3R,6R)-6-hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one |
| (3R,6R)-6-hydroxy-6-((R)-hydroxy(phenyl)methyl)-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one |
| RefChem:187960 |
| 165306-63-8 |
| CHEMBL471598 |
| CHEBI:215687 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5529 | 55.29% |
| Caco-2 | - | 0.5615 | 56.15% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | - | 0.5946 | 59.46% |
| P-glycoprotein substrate | - | 0.7813 | 78.13% |
| CYP3A4 substrate | - | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.8161 | 81.61% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8381 | 83.81% |
| CYP2C8 inhibition | - | 0.8921 | 89.21% |
| CYP inhibitory promiscuity | - | 0.9186 | 91.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.6610 | 66.10% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | - | 0.8089 | 80.89% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6301 | 63.01% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5353 | 53.53% |
| Acute Oral Toxicity (c) | III | 0.6494 | 64.94% |
| Estrogen receptor binding | + | 0.5713 | 57.13% |
| Androgen receptor binding | + | 0.5361 | 53.61% |
| Thyroid receptor binding | + | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | + | 0.5930 | 59.30% |
| Aromatase binding | + | 0.7548 | 75.48% |
| PPAR gamma | - | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7798 | 77.98% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.57% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.72% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.78% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.06% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.87% | 94.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.05% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.88% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.50% | 93.99% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.58% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.25% | 92.97% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.24% | 96.67% |
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 | 10041796 |
| LOTUS | LTS0246450 |
| wikiData | Q105014434 |