(13aR)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
| Internal ID | e11a69e9-d421-4eaa-a78e-30efa0bd074a |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | (13aR)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO3/c1-22-18-9-12-5-6-20-11-13-3-4-15(21)7-14(13)8-17(20)16(12)10-19(18)23-2/h3-4,7,9-10,17,21H,5-6,8,11H2,1-2H3/t17-/m1/s1 |
| InChI Key | OTCJRYDGNXWMEA-QGZVFWFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO3 |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (13aR)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/13ar-23-dimethoxy-681313a-tetrahydro-5h-isoquinolino21-bisoquinolin-11-ol.jpg "2D Structure of (13aR)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | + | 0.9038 | 90.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8008 | 80.08% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6651 | 66.51% |
| P-glycoprotein inhibitior | + | 0.6006 | 60.06% |
| P-glycoprotein substrate | + | 0.6560 | 65.60% |
| CYP3A4 substrate | + | 0.6210 | 62.10% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.5902 | 59.02% |
| CYP2D6 inhibition | + | 0.8084 | 80.84% |
| CYP1A2 inhibition | + | 0.8287 | 82.87% |
| CYP2C8 inhibition | + | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | - | 0.7827 | 78.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6748 | 67.48% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.6825 | 68.25% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4225 | 42.25% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4882 | 48.82% |
| Acute Oral Toxicity (c) | II | 0.5443 | 54.43% |
| Estrogen receptor binding | + | 0.5373 | 53.73% |
| Androgen receptor binding | - | 0.5516 | 55.16% |
| Thyroid receptor binding | + | 0.5799 | 57.99% |
| Glucocorticoid receptor binding | + | 0.6306 | 63.06% |
| Aromatase binding | - | 0.5961 | 59.61% |
| PPAR gamma | - | 0.5270 | 52.70% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6551 | 65.51% |
| Fish aquatic toxicity | - | 0.4859 | 48.59% |
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 | 98.22% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 96.51% | 95.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.49% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.79% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.78% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.66% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.56% | 92.94% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.21% | 91.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.91% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.57% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.23% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.35% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.50% | 96.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.46% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.20% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876461 |
| LOTUS | LTS0090862 |
| wikiData | Q105199489 |