(R)-1-[(4-Hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
| Internal ID | 612d2218-f703-46c3-9977-fe3aa6dcc54f |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1R)-1-[(4-hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| SMILES (Canonical) | COC1=C2CCNC(C2=CC(=C1OC)O)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | COC1=C2CCN[C@@H](C2=CC(=C1OC)O)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C18H21NO4/c1-22-17-13-7-8-19-15(9-11-3-5-12(20)6-4-11)14(13)10-16(21)18(17)23-2/h3-6,10,15,19-21H,7-9H2,1-2H3/t15-/m1/s1 |
| InChI Key | JYAJBQJHKMFRHI-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21NO4 |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (R)-1-[(4-Hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/r-1-4-hydroxyphenylmethyl-56-dimethoxy-1234-tetrahydroisoquinolin-7-ol.jpg "2D Structure of (R)-1-[(4-Hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9297 | 92.97% |
| Caco-2 | + | 0.6739 | 67.39% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5932 | 59.32% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5909 | 59.09% |
| P-glycoprotein inhibitior | - | 0.7623 | 76.23% |
| P-glycoprotein substrate | - | 0.5130 | 51.30% |
| CYP3A4 substrate | + | 0.5648 | 56.48% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.8068 | 80.68% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.8026 | 80.26% |
| CYP2D6 inhibition | + | 0.5203 | 52.03% |
| CYP1A2 inhibition | + | 0.5272 | 52.72% |
| CYP2C8 inhibition | + | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.7708 | 77.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7473 | 74.73% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7004 | 70.04% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7205 | 72.05% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6569 | 65.69% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9046 | 90.46% |
| Acute Oral Toxicity (c) | III | 0.5610 | 56.10% |
| Estrogen receptor binding | + | 0.6841 | 68.41% |
| Androgen receptor binding | - | 0.5118 | 51.18% |
| Thyroid receptor binding | + | 0.8077 | 80.77% |
| Glucocorticoid receptor binding | + | 0.5429 | 54.29% |
| Aromatase binding | - | 0.6333 | 63.33% |
| PPAR gamma | + | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5553 | 55.53% |
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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.95% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.60% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.54% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.79% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.45% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.11% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.88% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.95% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.52% | 93.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.23% | 90.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.98% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.51% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.15% | 92.88% |
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