2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
| Internal ID | c4a9c8a6-72bc-4eda-8dd9-c14644b9c980 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO3/c1-22-18-9-13-6-7-20-11-15-12(4-3-5-17(15)21)8-16(20)14(13)10-19(18)23-2/h3-5,9-10,16,21H,6-8,11H2,1-2H3 |
| InChI Key | XKNMIHNJUPYBAQ-UHFFFAOYSA-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 2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/23-dimethoxy-681313a-tetrahydro-5h-isoquinolino21-bisoquinolin-9-ol.jpg "2D Structure of 2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.9192 | 91.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8381 | 83.81% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | - | 0.5125 | 51.25% |
| P-glycoprotein substrate | + | 0.6398 | 63.98% |
| CYP3A4 substrate | + | 0.6174 | 61.74% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.8632 | 86.32% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | + | 0.6684 | 66.84% |
| CYP2D6 inhibition | + | 0.8825 | 88.25% |
| CYP1A2 inhibition | + | 0.8821 | 88.21% |
| CYP2C8 inhibition | - | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3901 | 39.01% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5586 | 55.86% |
| Acute Oral Toxicity (c) | II | 0.5233 | 52.33% |
| Estrogen receptor binding | - | 0.5362 | 53.62% |
| Androgen receptor binding | - | 0.5179 | 51.79% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.5672 | 56.72% |
| Aromatase binding | - | 0.7330 | 73.30% |
| PPAR gamma | - | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6651 | 66.51% |
| Fish aquatic toxicity | - | 0.4641 | 46.41% |
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 | 98.62% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 97.92% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.61% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.48% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.48% | 93.99% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.24% | 91.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.85% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.54% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.99% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 89.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.48% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.54% | 94.45% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.34% | 88.48% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.67% | 82.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.74% | 95.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.11% | 89.62% |
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| PubChem | 10064044 |
| LOTUS | LTS0126687 |
| wikiData | Q105329586 |