1-(6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl)ethenyl acetate
| Internal ID | cb0db163-bff0-4794-8ad8-366c2d6dc8f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 1-(6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl)ethenyl acetate |
| SMILES (Canonical) | CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)OC(=O)C |
| SMILES (Isomeric) | CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)OC(=O)C |
| InChI | InChI=1S/C16H20O3/c1-6-16(5)8-15-13(10(2)9-18-15)7-14(16)11(3)19-12(4)17/h6,9,14H,1,3,7-8H2,2,4-5H3 |
| InChI Key | VORODINTVKJTQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5661 | 56.61% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4856 | 48.56% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein substrate | - | 0.8405 | 84.05% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | + | 0.5173 | 51.73% |
| CYP2C9 inhibition | - | 0.7723 | 77.23% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | + | 0.5898 | 58.98% |
| CYP2C8 inhibition | - | 0.5683 | 56.83% |
| CYP inhibitory promiscuity | + | 0.5987 | 59.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5054 | 50.54% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.7314 | 73.14% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6458 | 64.58% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5932 | 59.32% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5654 | 56.54% |
| Acute Oral Toxicity (c) | III | 0.5691 | 56.91% |
| Estrogen receptor binding | - | 0.5649 | 56.49% |
| Androgen receptor binding | + | 0.6679 | 66.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5394 | 53.94% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5449 | 54.49% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.80% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 100.00% |
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 | 75069342 |
| LOTUS | LTS0234689 |
| wikiData | Q105290381 |