Magnoflorine iodide
| Internal ID | 88675655-8fa9-40c3-816e-5537bb0bfcd6 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;iodide |
| SMILES (Canonical) | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[I-] |
| SMILES (Isomeric) | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[I-] |
| InChI | InChI=1S/C20H23NO4.HI/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1 |
| InChI Key | ODRHNGNRVVELAJ-ZOWNYOTGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24INO4 |
| Molecular Weight | 469.30 g/mol |
| Exact Mass | 469.07501 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:1088742 |
| (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-6-ium-1,11-diol;iodide |
| 4277-43-4 |
| Corytuberine Methiodide |
| Magnoflorine, iodide |
| (+)-Magnoflorine (iodide) |
| MFCD03427294 |
| (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;iodide |
| Thalictrine Iodide |
| 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, iodide, (S)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9385 | 93.85% |
| Caco-2 | + | 0.7448 | 74.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4407 | 44.07% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.7445 | 74.45% |
| P-glycoprotein substrate | - | 0.6956 | 69.56% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3503 | 35.03% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.7638 | 76.38% |
| CYP2D6 inhibition | - | 0.5759 | 57.59% |
| CYP1A2 inhibition | - | 0.5511 | 55.11% |
| CYP2C8 inhibition | + | 0.6199 | 61.99% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8190 | 81.90% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7567 | 75.67% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9131 | 91.31% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.7242 | 72.42% |
| Glucocorticoid receptor binding | + | 0.7862 | 78.62% |
| Aromatase binding | + | 0.6536 | 65.36% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 | 98.10% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.94% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.99% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.73% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.61% | 91.79% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 90.55% | 88.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.38% | 95.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.36% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.13% | 94.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.06% | 91.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.90% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.06% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.98% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.29% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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