3-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
| Internal ID | 6b85385f-933f-4df6-8e68-f2e35ebaf0c8 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol |
| SMILES (Canonical) | COC1=C(C=C2C(NCCC2=C1)CC3=CC(=CC=C3)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(NCCC2=C1)CC3=CC(=CC=C3)O)OC |
| InChI | InChI=1S/C18H21NO3/c1-21-17-10-13-6-7-19-16(15(13)11-18(17)22-2)9-12-4-3-5-14(20)8-12/h3-5,8,10-11,16,19-20H,6-7,9H2,1-2H3 |
| InChI Key | CXSWXIPKUMQPQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21NO3 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 50.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/3-67-dimethoxy-1234-tetrahydroisoquinolin-1-ylmethylphenol.jpg "2D Structure of 3-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.8559 | 85.59% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7566 | 75.66% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5612 | 56.12% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7577 | 75.77% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.9188 | 91.88% |
| CYP2C19 inhibition | - | 0.7518 | 75.18% |
| CYP2D6 inhibition | + | 0.7622 | 76.22% |
| CYP1A2 inhibition | + | 0.5392 | 53.92% |
| CYP2C8 inhibition | + | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | - | 0.6979 | 69.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7455 | 74.55% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.6595 | 65.95% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7858 | 78.58% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7334 | 73.34% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9001 | 90.01% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | - | 0.5280 | 52.80% |
| Androgen receptor binding | - | 0.6642 | 66.42% |
| Thyroid receptor binding | + | 0.6953 | 69.53% |
| Glucocorticoid receptor binding | - | 0.6254 | 62.54% |
| Aromatase binding | - | 0.6327 | 63.27% |
| PPAR gamma | - | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.8938 | 89.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | - | 0.6133 | 61.33% |
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 | 98.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.06% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.35% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.20% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.58% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.80% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.31% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.76% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.55% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.22% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.50% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.49% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73190952 |
| LOTUS | LTS0112966 |
| wikiData | Q104972092 |