Methyl (s)-6-bromo-8-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
| Internal ID | 87515044-2dce-443e-a1e0-cf34ab89f5a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl (3S)-6-bromo-8-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
| SMILES (Canonical) | COC1=C(C=C2CC(NCC2=C1O)C(=O)OC)Br |
| SMILES (Isomeric) | COC1=C(C=C2C[C@H](NCC2=C1O)C(=O)OC)Br |
| InChI | InChI=1S/C12H14BrNO4/c1-17-11-8(13)3-6-4-9(12(16)18-2)14-5-7(6)10(11)15/h3,9,14-15H,4-5H2,1-2H3/t9-/m0/s1 |
| InChI Key | XQBGNAHXHIIPOB-VIFPVBQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14BrNO4 |
| Molecular Weight | 316.15 g/mol |
| Exact Mass | 315.01062 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9003 | 90.03% |
| Caco-2 | + | 0.7870 | 78.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4212 | 42.12% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.9599 | 95.99% |
| P-glycoprotein substrate | - | 0.6465 | 64.65% |
| CYP3A4 substrate | + | 0.5341 | 53.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4609 | 46.09% |
| CYP3A4 inhibition | - | 0.6469 | 64.69% |
| CYP2C9 inhibition | - | 0.7022 | 70.22% |
| CYP2C19 inhibition | - | 0.6458 | 64.58% |
| CYP2D6 inhibition | - | 0.6920 | 69.20% |
| CYP1A2 inhibition | - | 0.6226 | 62.26% |
| CYP2C8 inhibition | - | 0.7976 | 79.76% |
| CYP inhibitory promiscuity | - | 0.6279 | 62.79% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8710 | 87.10% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.7006 | 70.06% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4556 | 45.56% |
| Micronuclear | + | 0.6574 | 65.74% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9139 | 91.39% |
| Acute Oral Toxicity (c) | III | 0.6195 | 61.95% |
| Estrogen receptor binding | + | 0.5971 | 59.71% |
| Androgen receptor binding | + | 0.5272 | 52.72% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | - | 0.5134 | 51.34% |
| Aromatase binding | - | 0.7128 | 71.28% |
| PPAR gamma | - | 0.5098 | 50.98% |
| Honey bee toxicity | - | 0.9033 | 90.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6668 | 66.68% |
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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.77% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.27% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.63% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.38% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16116471 |
| LOTUS | LTS0032765 |
| wikiData | Q105339410 |