Dicinnamyl ether
| Internal ID | 3386846c-9d3d-4968-975f-64582a8df422 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 3-(3-phenylprop-2-enoxy)prop-1-enylbenzene |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CCOCC=CC2=CC=CC=C2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=CCOCC=CC2=CC=CC=C2 |
| InChI | InChI=1S/C18H18O/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h1-14H,15-16H2 |
| InChI Key | SXZQETPZXHHVOY-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C18H18O |
| Molecular Weight | 250.30 g/mol |
| Exact Mass | 250.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| Dicinnamyl ether |
| di-cinnamyl ether |
| SCHEMBL430935 |
| SXZQETPZXHHVOY-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.9103 | 91.03% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4764 | 47.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5966 | 59.66% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.9898 | 98.98% |
| CYP3A4 substrate | - | 0.7524 | 75.24% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7009 | 70.09% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.6978 | 69.78% |
| CYP2C19 inhibition | + | 0.8012 | 80.12% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | + | 0.8472 | 84.72% |
| CYP2C8 inhibition | - | 0.7583 | 75.83% |
| CYP inhibitory promiscuity | + | 0.8471 | 84.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5328 | 53.28% |
| Carcinogenicity (trinary) | Non-required | 0.4150 | 41.50% |
| Eye corrosion | - | 0.6928 | 69.28% |
| Eye irritation | + | 0.9733 | 97.33% |
| Skin irritation | - | 0.6259 | 62.59% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | - | 0.7832 | 78.32% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8059 | 80.59% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.9336 | 93.36% |
| Estrogen receptor binding | + | 0.7864 | 78.64% |
| Androgen receptor binding | - | 0.6448 | 64.48% |
| Thyroid receptor binding | - | 0.7652 | 76.52% |
| Glucocorticoid receptor binding | - | 0.7250 | 72.50% |
| Aromatase binding | + | 0.7701 | 77.01% |
| PPAR gamma | - | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.92% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.76% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.46% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.34% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.26% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.98% | 94.08% |
| CHEMBL240 | Q12809 | HERG | 85.69% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.15% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.03% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54330493 |
| LOTUS | LTS0150617 |
| wikiData | Q105263432 |