2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide
| Internal ID | bfcace5f-2155-4fac-9b01-6b0425e82a1c |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide |
| SMILES (Canonical) | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-] |
| SMILES (Isomeric) | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-] |
| InChI | InChI=1S/C20H19NO4.HI/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H |
| InChI Key | OZWLOJDPSVFYPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20INO4 |
| Molecular Weight | 465.30 g/mol |
| Exact Mass | 465.04371 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| NSC93137 |
| 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide |
| Jatrorrhizine, iodide |
| Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy- |
| CHEMBL1990190 |
| NSC-93137 |
| AC-34932 |
| Q-100433 |
![2D Structure of 2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide](https://plantaedb.com/storage/docs/compounds/2023/07/2910-trimethoxy-56-dihydroisoquinolino21-bisoquinolin-7-ium-3-oliodide.jpg "2D Structure of 2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5667 | 56.67% |
| Caco-2 | + | 0.9270 | 92.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5144 | 51.44% |
| OATP2B1 inhibitior | - | 0.8757 | 87.57% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein inhibitior | - | 0.5595 | 55.95% |
| P-glycoprotein substrate | - | 0.6677 | 66.77% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8481 | 84.81% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | + | 0.5669 | 56.69% |
| CYP1A2 inhibition | - | 0.5839 | 58.39% |
| CYP2C8 inhibition | + | 0.5130 | 51.30% |
| CYP inhibitory promiscuity | - | 0.6931 | 69.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8564 | 85.64% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6374 | 63.74% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8861 | 88.61% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.9418 | 94.18% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.6904 | 69.04% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | - | 0.6509 | 65.09% |
| PPAR gamma | + | 0.6930 | 69.30% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6336 | 63.36% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.32% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 92.77% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.28% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.32% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.14% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.92% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.10% | 92.94% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.44% | 91.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.91% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.01% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.80% | 99.15% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 83.17% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.86% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
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