1-[(3-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
| Internal ID | 54a2c122-9168-47c6-976e-5b0e5fc83aa7 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 1-[(3-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| SMILES (Canonical) | CN1CCC2=CC(=C(C=C2C1CC3=CC(=CC=C3)O)O)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C=C2C1CC3=CC(=CC=C3)O)O)OC |
| InChI | InChI=1S/C18H21NO3/c1-19-7-6-13-10-18(22-2)17(21)11-15(13)16(19)9-12-4-3-5-14(20)8-12/h3-5,8,10-11,16,20-21H,6-7,9H2,1-2H3 |
| InChI Key | SHWPEIHPZQIGDT-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) | 52.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(3-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1-3-hydroxyphenylmethyl-6-methoxy-2-methyl-34-dihydro-1h-isoquinolin-7-ol.jpg "2D Structure of 1-[(3-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8960 | 89.60% |
| Caco-2 | + | 0.8659 | 86.59% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7394 | 73.94% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9451 | 94.51% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein inhibitior | - | 0.8301 | 83.01% |
| P-glycoprotein substrate | + | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.6710 | 67.10% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.7624 | 76.24% |
| CYP2D6 inhibition | + | 0.7982 | 79.82% |
| CYP1A2 inhibition | + | 0.8908 | 89.08% |
| CYP2C8 inhibition | + | 0.5252 | 52.52% |
| CYP inhibitory promiscuity | - | 0.7864 | 78.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.7471 | 74.71% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9033 | 90.33% |
| Acute Oral Toxicity (c) | III | 0.6260 | 62.60% |
| Estrogen receptor binding | - | 0.5268 | 52.68% |
| Androgen receptor binding | - | 0.6050 | 60.50% |
| Thyroid receptor binding | + | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | + | 0.5705 | 57.05% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5984 | 59.84% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8806 | 88.06% |
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 | 99.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.58% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.57% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.03% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.18% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.97% | 91.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.88% | 99.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.88% | 92.62% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.42% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.55% | 89.62% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.29% | 91.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10357384 |
| LOTUS | LTS0202720 |
| wikiData | Q105253273 |