Protoemetinol
| Internal ID | 42a5c010-1d8d-4c39-81ac-65703d071f5e |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol |
| SMILES (Canonical) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CCO)OC)OC |
| SMILES (Isomeric) | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC |
| InChI | InChI=1S/C19H29NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h10-11,13-14,17,21H,4-9,12H2,1-3H3/t13-,14-,17-/m0/s1 |
| InChI Key | HZYOXXWBFOLHRJ-ZQIUZPCESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H29NO3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL4556326 |
| 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.9325 | 93.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5544 | 55.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8273 | 82.73% |
| P-glycoprotein inhibitior | - | 0.8176 | 81.76% |
| P-glycoprotein substrate | + | 0.7992 | 79.92% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.7473 | 74.73% |
| CYP3A4 inhibition | - | 0.6840 | 68.40% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | + | 0.5863 | 58.63% |
| CYP1A2 inhibition | - | 0.7584 | 75.84% |
| CYP2C8 inhibition | - | 0.7218 | 72.18% |
| CYP inhibitory promiscuity | - | 0.8792 | 87.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7150 | 71.50% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.7246 | 72.46% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8958 | 89.58% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.5847 | 58.47% |
| Androgen receptor binding | + | 0.5818 | 58.18% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.6884 | 68.84% |
| Aromatase binding | - | 0.6035 | 60.35% |
| PPAR gamma | - | 0.7967 | 79.67% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | - | 0.7824 | 78.24% |
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 | 99.02% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.11% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.62% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.25% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.18% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.07% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.12% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.21% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.11% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.24% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.25% | 97.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.81% | 96.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.80% | 95.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.35% | 82.38% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.08% | 92.38% |
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 | 11162971 |
| LOTUS | LTS0256846 |
| wikiData | Q105035948 |