(1S)-1-[(3-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
| Internal ID | 9a55762d-d13b-42aa-bd64-704c4e3ad4bc |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1S)-1-[(3-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H19NO3/c1-21-17-9-12-5-6-18-15(14(12)10-16(17)20)8-11-3-2-4-13(19)7-11/h2-4,7,9-10,15,18-20H,5-6,8H2,1H3/t15-/m0/s1 |
| InChI Key | AWSPRYIWXBTMOT-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H19NO3 |
| Molecular Weight | 285.34 g/mol |
| Exact Mass | 285.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 61.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[(3-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s-1-3-hydroxyphenylmethyl-6-methoxy-1234-tetrahydroisoquinolin-7-ol.jpg "2D Structure of (1S)-1-[(3-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.7176 | 71.76% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7689 | 76.89% |
| P-glycoprotein inhibitior | - | 0.8583 | 85.83% |
| P-glycoprotein substrate | + | 0.7275 | 72.75% |
| CYP3A4 substrate | + | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.7575 | 75.75% |
| CYP2C9 inhibition | - | 0.9210 | 92.10% |
| CYP2C19 inhibition | - | 0.7822 | 78.22% |
| CYP2D6 inhibition | + | 0.7075 | 70.75% |
| CYP1A2 inhibition | + | 0.5124 | 51.24% |
| CYP2C8 inhibition | + | 0.7439 | 74.39% |
| CYP inhibitory promiscuity | - | 0.6549 | 65.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7311 | 73.11% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.7723 | 77.23% |
| Skin irritation | - | 0.6439 | 64.39% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4669 | 46.69% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7584 | 75.84% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9168 | 91.68% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.5903 | 59.03% |
| Androgen receptor binding | - | 0.6336 | 63.36% |
| Thyroid receptor binding | + | 0.6790 | 67.90% |
| Glucocorticoid receptor binding | - | 0.6145 | 61.45% |
| Aromatase binding | - | 0.4842 | 48.42% |
| PPAR gamma | + | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.34% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.30% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.87% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.22% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.91% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.00% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.85% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.13% | 95.55% |
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 | 93492461 |
| LOTUS | LTS0212671 |
| wikiData | Q104920251 |