5-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)penta-2,4-dienamide
| Internal ID | ec07aec4-d1b4-4744-9f0d-860f2cdbf8ce |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 5-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)penta-2,4-dienamide |
| SMILES (Canonical) | CC(C)CCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 |
| SMILES (Isomeric) | CC(C)CCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 |
| InChI | InChI=1S/C17H21NO3/c1-13(2)9-10-18-17(19)6-4-3-5-14-7-8-15-16(11-14)21-12-20-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,18,19) |
| InChI Key | USDFAFZPUOHPKV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21NO3 |
| Molecular Weight | 287.35 g/mol |
| Exact Mass | 287.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7763 | 77.63% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5397 | 53.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein inhibitior | - | 0.7796 | 77.96% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | - | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.6355 | 63.55% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.7213 | 72.13% |
| CYP2C9 inhibition | - | 0.5733 | 57.33% |
| CYP2C19 inhibition | + | 0.5224 | 52.24% |
| CYP2D6 inhibition | + | 0.5912 | 59.12% |
| CYP1A2 inhibition | + | 0.6516 | 65.16% |
| CYP2C8 inhibition | - | 0.8756 | 87.56% |
| CYP inhibitory promiscuity | + | 0.5603 | 56.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6354 | 63.54% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8097 | 80.97% |
| Skin irritation | - | 0.6572 | 65.72% |
| Skin corrosion | - | 0.8885 | 88.85% |
| Ames mutagenesis | - | 0.7574 | 75.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7365 | 73.65% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.7468 | 74.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8191 | 81.91% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.4814 | 48.14% |
| Androgen receptor binding | + | 0.8696 | 86.96% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | - | 0.7066 | 70.66% |
| Aromatase binding | + | 0.8087 | 80.87% |
| PPAR gamma | - | 0.4934 | 49.34% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7725 | 77.25% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.73% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.71% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.63% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.39% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.94% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.90% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.65% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.63% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.40% | 80.96% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.40% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.65% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.84% | 89.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
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 | 54369482 |
| LOTUS | LTS0265442 |
| wikiData | Q105278143 |