Streptazone E
| Internal ID | 0db86caf-da82-4a66-9af8-cea9079c2861 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (5E)-5-[(E)-but-2-enylidene]-2,3-dihydro-1H-cyclopenta[b]pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13NO/c1-2-3-4-9-5-6-10-12(9)11(14)7-8-13-10/h2-6,13H,7-8H2,1H3/b3-2+,9-4+ |
| InChI Key | HKLWUXDZILHGOB-DSXPNFDZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H13NO |
| Molecular Weight | 187.24 g/mol |
| Exact Mass | 187.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| JBIR-70 |
| CHEBI:156388 |
| (5E)-5-[(2E)-but-2-en-1-ylidene]-1,2,3,5-tetrahydro-4H-cyclopenta[b]pyridin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8702 | 87.02% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | - | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.8420 | 84.20% |
| CYP2C19 inhibition | - | 0.8149 | 81.49% |
| CYP2D6 inhibition | - | 0.8008 | 80.08% |
| CYP1A2 inhibition | + | 0.5443 | 54.43% |
| CYP2C8 inhibition | - | 0.9769 | 97.69% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6225 | 62.25% |
| Eye corrosion | - | 0.9352 | 93.52% |
| Eye irritation | + | 0.8138 | 81.38% |
| Skin irritation | - | 0.6882 | 68.82% |
| Skin corrosion | - | 0.8569 | 85.69% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7805 | 78.05% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7833 | 78.33% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | - | 0.8892 | 88.92% |
| Androgen receptor binding | - | 0.5717 | 57.17% |
| Thyroid receptor binding | - | 0.6955 | 69.55% |
| Glucocorticoid receptor binding | - | 0.8602 | 86.02% |
| Aromatase binding | - | 0.6527 | 65.27% |
| PPAR gamma | - | 0.5771 | 57.71% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.05% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.91% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.50% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.93% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71665793 |
| LOTUS | LTS0190336 |
| wikiData | Q77371144 |