streptazone B1
| Internal ID | 762d9f92-4276-4de2-8a19-364c7d24aaf0 |
| Taxonomy | Organic acids and derivatives > Vinylogous amides |
| IUPAC Name | (5Z)-5-ethylidene-2,3-dihydro-1H-cyclopenta[b]pyridin-6-one |
| SMILES (Canonical) | CC=C1C2=CCCNC2=CC1=O |
| SMILES (Isomeric) | C/C=C\1/C2=CCCNC2=CC1=O |
| InChI | InChI=1S/C10H11NO/c1-2-7-8-4-3-5-11-9(8)6-10(7)12/h2,4,6,11H,3,5H2,1H3/b7-2- |
| InChI Key | RLVWTWCDRCCHFP-UQCOIBPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO |
| Molecular Weight | 161.20 g/mol |
| Exact Mass | 161.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (5Z)-5-ethylidene-2,3-dihydro-1H-cyclopenta[b]pyridin-6-one |
| (5Z)-5-ethylidene-2,3-dihydro-1H-cyclopenta(b)pyridin-6-one |
| RefChem:185868 |
| 301316-24-5 |
| CHEMBL504684 |
| SCHEMBL29885782 |
| CHEBI:200161 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8960 | 89.60% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6159 | 61.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.8209 | 82.09% |
| CYP3A4 substrate | - | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.9721 | 97.21% |
| CYP2C9 inhibition | - | 0.8162 | 81.62% |
| CYP2C19 inhibition | - | 0.7795 | 77.95% |
| CYP2D6 inhibition | - | 0.7516 | 75.16% |
| CYP1A2 inhibition | + | 0.6528 | 65.28% |
| CYP2C8 inhibition | - | 0.9814 | 98.14% |
| CYP inhibitory promiscuity | - | 0.6247 | 62.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9398 | 93.98% |
| Eye irritation | + | 0.9708 | 97.08% |
| Skin irritation | - | 0.6640 | 66.40% |
| Skin corrosion | - | 0.8534 | 85.34% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5765 | 57.65% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7794 | 77.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5269 | 52.69% |
| Acute Oral Toxicity (c) | III | 0.6002 | 60.02% |
| Estrogen receptor binding | - | 0.8447 | 84.47% |
| Androgen receptor binding | - | 0.5282 | 52.82% |
| Thyroid receptor binding | - | 0.7150 | 71.50% |
| Glucocorticoid receptor binding | - | 0.8716 | 87.16% |
| Aromatase binding | - | 0.7604 | 76.04% |
| PPAR gamma | - | 0.8992 | 89.92% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9445 | 94.45% |
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 | 91.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.99% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.05% | 90.08% |
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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| PubChem | 10012195 |
| LOTUS | LTS0092770 |
| wikiData | Q75069496 |