Methyl (s)-8-bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
| Internal ID | f263492c-e615-42c0-bab0-212462968320 |
| 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)-8-bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14BrNO4/c1-17-11-9(15)4-6-3-8(12(16)18-2)14-5-7(6)10(11)13/h4,8,14-15H,3,5H2,1-2H3/t8-/m0/s1 |
| InChI Key | OAYVVDQWZFAYNG-QMMMGPOBSA-N |
| Popularity | 3 references 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 | + | 0.9467 | 94.67% |
| Caco-2 | + | 0.8279 | 82.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4456 | 44.56% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8337 | 83.37% |
| P-glycoprotein inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein substrate | - | 0.7296 | 72.96% |
| CYP3A4 substrate | + | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4609 | 46.09% |
| CYP3A4 inhibition | - | 0.5111 | 51.11% |
| CYP2C9 inhibition | - | 0.6578 | 65.78% |
| CYP2C19 inhibition | - | 0.6293 | 62.93% |
| CYP2D6 inhibition | - | 0.6742 | 67.42% |
| CYP1A2 inhibition | - | 0.5467 | 54.67% |
| CYP2C8 inhibition | - | 0.7930 | 79.30% |
| CYP inhibitory promiscuity | - | 0.5748 | 57.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8364 | 83.64% |
| Carcinogenicity (trinary) | Non-required | 0.5595 | 55.95% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.6793 | 67.93% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4824 | 48.24% |
| Micronuclear | + | 0.6074 | 60.74% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8713 | 87.13% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.5971 | 59.71% |
| Androgen receptor binding | - | 0.5414 | 54.14% |
| 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 | - | 0.8683 | 86.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7057 | 70.57% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.53% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.45% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.15% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16115982 |
| LOTUS | LTS0237301 |
| wikiData | Q105188892 |