Magnoflorine iodide, (+)-(RG)
| Internal ID | 2bb71b9d-8a1c-4e46-8d9f-9d9410ca0b00 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (6aS)-11-hydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate;hydroiodide |
| 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 | 0 references in papers |
| Molecular Formula | C20H24INO4 |
| Molecular Weight | 469.30 g/mol |
| Exact Mass | 469.07501 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| 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 | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4407 | 44.07% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| 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 | - | 0.6524 | 65.24% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3827 | 38.27% |
| 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 | + | 0.6066 | 60.66% |
| 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 | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7567 | 75.67% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7474 | 74.74% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9318 | 93.18% |
| 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 | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5347 | 53.47% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.72% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.82% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.75% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.25% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.34% | 99.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.29% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.89% | 91.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 83.23% | 88.48% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.76% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.67% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.59% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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