Corymotine
| Internal ID | 2340b878-e478-4a4c-9fa1-dcc78a490619 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | (13aS)-2,3,9,10-tetramethoxy-13,13-dimethyl-5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO4/c1-23(2)17-7-8-18(25-3)21(28-6)16(17)13-24-10-9-14-11-19(26-4)20(27-5)12-15(14)22(23)24/h7-8,11-12,22H,9-10,13H2,1-6H3/t22-/m1/s1 |
| InChI Key | SONXPAJNVIQKDH-JOCHJYFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO4 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Corymotine |
| (-)-Corymotine |
| DTXSID70921758 |
| 2,3,9,10-Tetramethoxy-13,13-dimethyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline |
| 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13,13-dimethyl-, (S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9224 | 92.24% |
| Caco-2 | + | 0.9224 | 92.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5937 | 59.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5692 | 56.92% |
| P-glycoprotein inhibitior | + | 0.8182 | 81.82% |
| P-glycoprotein substrate | + | 0.5695 | 56.95% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 0.5820 | 58.20% |
| CYP2D6 substrate | + | 0.7911 | 79.11% |
| CYP3A4 inhibition | + | 0.6468 | 64.68% |
| CYP2C9 inhibition | - | 0.8146 | 81.46% |
| CYP2C19 inhibition | - | 0.6680 | 66.80% |
| CYP2D6 inhibition | + | 0.7044 | 70.44% |
| CYP1A2 inhibition | - | 0.7513 | 75.13% |
| CYP2C8 inhibition | - | 0.5970 | 59.70% |
| CYP inhibitory promiscuity | - | 0.8049 | 80.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9213 | 92.13% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | + | 0.8075 | 80.75% |
| Androgen receptor binding | + | 0.5825 | 58.25% |
| Thyroid receptor binding | + | 0.7171 | 71.71% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | - | 0.5944 | 59.44% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3705 | 37.05% |
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 | 98.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.19% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 91.53% | 95.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.04% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.88% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.84% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.02% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.12% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.70% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.12% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.83% | 94.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.64% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.56% | 91.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.07% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.20% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.65% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.20% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 189306 |
| LOTUS | LTS0198164 |
| wikiData | Q82894803 |