(s)-8-Bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
| Internal ID | 08769947-04bf-4186-b998-8b661c4db87f |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | (3S)-8-bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12BrNO4/c1-17-10-8(14)3-5-2-7(11(15)16)13-4-6(5)9(10)12/h3,7,13-14H,2,4H2,1H3,(H,15,16)/t7-/m0/s1 |
| InChI Key | BVOBBOSZHIYEIL-ZETCQYMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H12BrNO4 |
| Molecular Weight | 302.12 g/mol |
| Exact Mass | 300.99497 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | + | 0.5509 | 55.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3604 | 36.04% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8341 | 83.41% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.8280 | 82.80% |
| CYP3A4 substrate | - | 0.5218 | 52.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3849 | 38.49% |
| CYP3A4 inhibition | - | 0.7702 | 77.02% |
| CYP2C9 inhibition | - | 0.7413 | 74.13% |
| CYP2C19 inhibition | - | 0.6630 | 66.30% |
| CYP2D6 inhibition | - | 0.7052 | 70.52% |
| CYP1A2 inhibition | - | 0.5403 | 54.03% |
| CYP2C8 inhibition | - | 0.8142 | 81.42% |
| CYP inhibitory promiscuity | - | 0.8721 | 87.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8564 | 85.64% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.7384 | 73.84% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4794 | 47.94% |
| Micronuclear | + | 0.7074 | 70.74% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8645 | 86.45% |
| Acute Oral Toxicity (c) | III | 0.6399 | 63.99% |
| Estrogen receptor binding | - | 0.8098 | 80.98% |
| Androgen receptor binding | - | 0.5912 | 59.12% |
| Thyroid receptor binding | + | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | - | 0.7768 | 77.68% |
| Aromatase binding | - | 0.9126 | 91.26% |
| PPAR gamma | - | 0.4868 | 48.68% |
| Honey bee toxicity | - | 0.9204 | 92.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7555 | 75.55% |
| Fish aquatic toxicity | + | 0.6884 | 68.84% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.13% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.59% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.75% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.22% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
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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| PubChem | 16115980 |
| LOTUS | LTS0174975 |
| wikiData | Q105157058 |