(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
| Internal ID | b5654c97-0459-4c32-8392-31172969751a |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| SMILES (Canonical) | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C |
| SMILES (Isomeric) | C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC)C |
| InChI | InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m0/s1 |
| InChI Key | CLWOXNLVWMXBRD-KRWDZBQOSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24NO3+ |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.17561863 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1s-1-4-hydroxyphenylmethyl-6-methoxy-22-dimethyl-34-dihydro-1h-isoquinolin-2-ium-7-ol.jpg "2D Structure of (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9193 | 91.93% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6386 | 63.86% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7718 | 77.18% |
| P-glycoprotein inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein substrate | - | 0.5551 | 55.51% |
| CYP3A4 substrate | + | 0.6037 | 60.37% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | + | 0.5573 | 55.73% |
| CYP1A2 inhibition | - | 0.7417 | 74.17% |
| CYP2C8 inhibition | + | 0.8580 | 85.80% |
| CYP inhibitory promiscuity | - | 0.9272 | 92.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8446 | 84.46% |
| Skin irritation | - | 0.7842 | 78.42% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7506 | 75.06% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9438 | 94.38% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.7061 | 70.61% |
| Androgen receptor binding | + | 0.5643 | 56.43% |
| Thyroid receptor binding | + | 0.7660 | 76.60% |
| Glucocorticoid receptor binding | + | 0.6012 | 60.12% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | + | 0.7429 | 74.29% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9078 | 90.78% |
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 | 98.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.14% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.67% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.61% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.70% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.42% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.23% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.63% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.95% | 93.10% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.34% | 89.44% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 83.18% | 99.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.10% | 85.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.28% | 89.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.16% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.96% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.59% | 91.71% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.80% | 96.69% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.77% | 91.79% |
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