Cuscuta propenamide 2
| Internal ID | 1ebebb90-f2f9-4719-a5a0-3531718e9ec4 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27NO3/c1-3-4-5-17-6-8-18(9-7-17)14-15-23-22(25)13-11-19-10-12-20(24)21(16-19)26-2/h6-13,16,24H,3-5,14-15H2,1-2H3,(H,23,25)/b13-11+ |
| InChI Key | QHMUIOCUPBCVFT-ACCUITESSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H27NO3 |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 7'-(4'-hydroxy,3'-methoxyphenyl)-N-[(4-butylphenyl)ethyl]propenamide |
| (2E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Cuscuta propenamide 2 |
| CHEBI:65701 |
| Q27134184 |
| (E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6889 | 68.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7838 | 78.38% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.6775 | 67.75% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8228 | 82.28% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6962 | 69.62% |
| CYP2C19 inhibition | - | 0.7312 | 73.12% |
| CYP2D6 inhibition | + | 0.6142 | 61.42% |
| CYP1A2 inhibition | + | 0.7248 | 72.48% |
| CYP2C8 inhibition | + | 0.9336 | 93.36% |
| CYP inhibitory promiscuity | - | 0.6959 | 69.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7943 | 79.43% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.7573 | 75.73% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9122 | 91.22% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.8471 | 84.71% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.6379 | 63.79% |
| Aromatase binding | + | 0.5659 | 56.59% |
| PPAR gamma | + | 0.7973 | 79.73% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9051 | 90.51% |
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 | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.96% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.44% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.86% | 96.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.60% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.86% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.46% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.34% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.37% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.42% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.72% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.37% | 90.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.82% | 92.08% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.61% | 92.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.21% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
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