2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one--hydrogen chloride (1/1)
| Internal ID | 3b704fed-3b13-48bf-b9d2-fbd2635efbf5 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO4.ClH/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 | JKMUUZMCSNHBAX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20ClNO4 |
| Molecular Weight | 373.80 g/mol |
| Exact Mass | 373.1080858 g/mol |
| Topological Polar Surface Area (TPSA) | 48.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one--hydrogen chloride (1/1) |
![2D Structure of 2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one--hydrogen chloride (1/1)](https://plantaedb.com/storage/docs/compounds/2023/07/2910-trimethoxy-56-dihydro-3h-isoquinolino32-aisoquinolin-3-one-hydrogen-chloride-11.jpg "2D Structure of 2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one--hydrogen chloride (1/1)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.9204 | 92.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6918 | 69.18% |
| OATP2B1 inhibitior | - | 0.8714 | 87.14% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8562 | 85.62% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | - | 0.6022 | 60.22% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8142 | 81.42% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6416 | 64.16% |
| CYP2C19 inhibition | - | 0.6089 | 60.89% |
| CYP2D6 inhibition | - | 0.5633 | 56.33% |
| CYP1A2 inhibition | + | 0.5766 | 57.66% |
| CYP2C8 inhibition | - | 0.6208 | 62.08% |
| CYP inhibitory promiscuity | + | 0.8044 | 80.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8718 | 87.18% |
| Carcinogenicity (trinary) | Non-required | 0.5263 | 52.63% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3676 | 36.76% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5733 | 57.33% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6591 | 65.91% |
| Acute Oral Toxicity (c) | III | 0.6787 | 67.87% |
| Estrogen receptor binding | + | 0.9164 | 91.64% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | + | 0.6651 | 66.51% |
| Glucocorticoid receptor binding | + | 0.8624 | 86.24% |
| Aromatase binding | + | 0.5520 | 55.20% |
| PPAR gamma | - | 0.4842 | 48.42% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7676 | 76.76% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.71% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.30% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.52% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.60% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.56% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.53% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71730841 |
| NPASS | NPC196026 |
| ChEMBL | CHEMBL274346 |