Jenamidine A
| Internal ID | 59b7f13e-e756-41bb-8e08-c931a42313c8 |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | 2-[(E)-4-hydroxypent-2-en-2-yl]-6,7,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrimidine-4,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18N2O3/c1-8(5-9(2)16)11-7-13(18)15-4-3-10(17)6-12(15)14-11/h5,7,9,12,14,16H,3-4,6H2,1-2H3/b8-5+ |
| InChI Key | AKWHGMWEGVKZON-VMPITWQZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H18N2O3 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:176433 |
| 2-[(E)-4-hydroxypent-2-en-2-yl]-6,7,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrimidine-4,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.6768 | 67.68% |
| Blood Brain Barrier | + | 0.7580 | 75.80% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8839 | 88.39% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6099 | 60.99% |
| BSEP inhibitior | - | 0.7804 | 78.04% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | + | 0.5085 | 50.85% |
| CYP3A4 substrate | - | 0.5252 | 52.52% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.9265 | 92.65% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.7179 | 71.79% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.9414 | 94.14% |
| CYP inhibitory promiscuity | - | 0.9086 | 90.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6335 | 63.35% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5952 | 59.52% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8651 | 86.51% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | - | 0.7373 | 73.73% |
| Androgen receptor binding | + | 0.5951 | 59.51% |
| Thyroid receptor binding | - | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | - | 0.7925 | 79.25% |
| Aromatase binding | - | 0.6176 | 61.76% |
| PPAR gamma | + | 0.5293 | 52.93% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6630 | 66.30% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.26% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.40% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.35% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.84% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.71% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.82% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.22% | 97.09% |
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 | 11086181 |
| LOTUS | LTS0143421 |
| wikiData | Q77278335 |