5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide
| Internal ID | 2b2028e9-647e-44a4-9208-49632aa4066d |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide |
| SMILES (Canonical) | CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 |
| SMILES (Isomeric) | CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 |
| InChI | InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) |
| InChI Key | WHAAPCGHVWVUEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO3 |
| Molecular Weight | 273.33 g/mol |
| Exact Mass | 273.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7412 | 74.12% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7799 | 77.99% |
| P-glycoprotein inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein substrate | - | 0.8146 | 81.46% |
| CYP3A4 substrate | - | 0.5736 | 57.36% |
| CYP2C9 substrate | - | 0.8157 | 81.57% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.6553 | 65.53% |
| CYP2C9 inhibition | + | 0.5470 | 54.70% |
| CYP2C19 inhibition | + | 0.5092 | 50.92% |
| CYP2D6 inhibition | - | 0.5391 | 53.91% |
| CYP1A2 inhibition | + | 0.7385 | 73.85% |
| CYP2C8 inhibition | - | 0.8620 | 86.20% |
| CYP inhibitory promiscuity | + | 0.7904 | 79.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5733 | 57.33% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.6623 | 66.23% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7509 | 75.09% |
| Micronuclear | + | 0.5881 | 58.81% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.6582 | 65.82% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8243 | 82.43% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.5653 | 56.53% |
| Androgen receptor binding | + | 0.8673 | 86.73% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | - | 0.7076 | 70.76% |
| Aromatase binding | + | 0.8444 | 84.44% |
| PPAR gamma | - | 0.5095 | 50.95% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8336 | 83.36% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4794 | Q8NER1 | Vanilloid receptor |
6.31 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.79% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.98% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.46% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.79% | 96.77% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 92.65% | 80.96% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.92% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.86% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.60% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.39% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.14% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.87% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.84% | 89.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
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 | 276752 |
| NPASS | NPC304010 |
| LOTUS | LTS0124593 |
| wikiData | Q104200215 |