Terezine F
| Internal ID | 12320dc9-fb83-4e13-bd8b-71c405d90e61 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (3S,6S)-6-hydroxy-6-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,5-dimethoxy-3-propan-2-yl-1H-pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O6/c1-9(2)16(24-4)13(21)17-15(22,14(18-16)23-3)12(20)10-5-7-11(19)8-6-10/h5-9,12,19-20,22H,1-4H3,(H,17,21)/t12-,15+,16+/m1/s1 |
| InChI Key | IVBCBJAFOKUMAB-KCXAZCMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22N2O6 |
| Molecular Weight | 338.36 g/mol |
| Exact Mass | 338.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6612 | 66.12% |
| Caco-2 | - | 0.5947 | 59.47% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7945 | 79.45% |
| P-glycoprotein inhibitior | - | 0.7136 | 71.36% |
| P-glycoprotein substrate | - | 0.6020 | 60.20% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8289 | 82.89% |
| CYP3A4 inhibition | - | 0.8097 | 80.97% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.7901 | 79.01% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.7926 | 79.26% |
| CYP2C8 inhibition | - | 0.7304 | 73.04% |
| CYP inhibitory promiscuity | - | 0.8987 | 89.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.8143 | 81.43% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6646 | 66.46% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6343 | 63.43% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6658 | 66.58% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | + | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | + | 0.5677 | 56.77% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | - | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6926 | 69.26% |
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 | 98.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.34% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 92.12% | 91.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.81% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.73% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.98% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.85% | 93.99% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.76% | 94.97% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.73% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.65% | 93.10% |
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 | 132579591 |
| LOTUS | LTS0049481 |
| wikiData | Q105120960 |