Hydrocotarnine Hydrobromide
| Internal ID | 4639b972-cb19-42d0-ab3a-b011fc1e76a4 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrobromide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H |
| InChI Key | VMLDPXIOBIJNAW-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C12H16BrNO3 |
| Molecular Weight | 302.16 g/mol |
| Exact Mass | 301.03136 g/mol |
| Topological Polar Surface Area (TPSA) | 30.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 5985-00-2 |
| XSR2NNV6TM |
| DTXSID9045392 |
| NSC-99784 |
| 8-Methoxy-5,6-methylenedioxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide |
| 1,3-Dioxolo(4,5-g)isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-, hydrobromide (1:1) |
| 5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinoline hydrobromide |
| DTXCID7025392 |
| RefChem:147058 |
| 4-methoxy-6-methyl-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-6-ium;bromide |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.9184 | 91.84% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8477 | 84.77% |
| P-glycoprotein inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein substrate | - | 0.8313 | 83.13% |
| CYP3A4 substrate | - | 0.5176 | 51.76% |
| CYP2C9 substrate | - | 0.6129 | 61.29% |
| CYP2D6 substrate | + | 0.7342 | 73.42% |
| CYP3A4 inhibition | - | 0.7289 | 72.89% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8170 | 81.70% |
| CYP2D6 inhibition | + | 0.8110 | 81.10% |
| CYP1A2 inhibition | + | 0.8832 | 88.32% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.5512 | 55.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9110 | 91.10% |
| Carcinogenicity (trinary) | Non-required | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7104 | 71.04% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7731 | 77.31% |
| Acute Oral Toxicity (c) | III | 0.6178 | 61.78% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.6209 | 62.09% |
| Thyroid receptor binding | - | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | - | 0.6547 | 65.47% |
| Aromatase binding | - | 0.7649 | 76.49% |
| PPAR gamma | - | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.8956 | 89.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8630 | 86.30% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.92% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.40% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 91.18% | 91.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 90.05% | 80.96% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.13% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.34% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.61% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.36% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.12% | 93.65% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 84.54% | 81.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.91% | 82.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.79% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.47% | 90.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.17% | 94.80% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.10% | 95.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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