Dehydrocorytenchine
| Internal ID | 6372d6a7-1f7b-44c8-ac62-bf6acb2ee1e9 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h6-11H,4-5H2,1-3H3/p+1 |
| InChI Key | CESULBHOOHSIKO-UHFFFAOYSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20NO4+ |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.13923312 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL1270748 |
| Dehydrocorytenchine Trifluoroacetate |
| CHEMBL1618062 |
| CHEBI:70646 |
| BDBM50328692 |
| Q27138979 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6295 | 62.95% |
| Caco-2 | + | 0.9356 | 93.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4493 | 44.93% |
| OATP2B1 inhibitior | - | 0.8757 | 87.57% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7859 | 78.59% |
| P-glycoprotein inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein substrate | - | 0.7401 | 74.01% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 0.8169 | 81.69% |
| CYP2D6 substrate | + | 0.3688 | 36.88% |
| CYP3A4 inhibition | - | 0.8617 | 86.17% |
| CYP2C9 inhibition | - | 0.9019 | 90.19% |
| CYP2C19 inhibition | - | 0.9044 | 90.44% |
| CYP2D6 inhibition | + | 0.7223 | 72.23% |
| CYP1A2 inhibition | - | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.7217 | 72.17% |
| CYP inhibitory promiscuity | - | 0.7392 | 73.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8628 | 86.28% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5879 | 58.79% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9137 | 91.37% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6650 | 66.50% |
| Acute Oral Toxicity (c) | III | 0.6962 | 69.62% |
| Estrogen receptor binding | + | 0.9324 | 93.24% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.7271 | 72.71% |
| Glucocorticoid receptor binding | + | 0.8205 | 82.05% |
| Aromatase binding | - | 0.5080 | 50.80% |
| PPAR gamma | + | 0.6742 | 67.42% |
| Honey bee toxicity | - | 0.8778 | 87.78% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.7637 | 76.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.31% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.57% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.51% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.81% | 94.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 85.37% | 95.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.77% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.74% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
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