8-Zinniol 2-(phenyl)ethyl ether
| Internal ID | 136667ea-7773-4f4e-a1fa-4680fcd22b21 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | [3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)-2-(2-phenylethoxymethyl)phenyl]methanol |
| SMILES (Canonical) | CC1=C(C=C(C(=C1OC)COCCC2=CC=CC=C2)CO)OCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C(=C1OC)COCCC2=CC=CC=C2)CO)OCC=C(C)C |
| InChI | InChI=1S/C23H30O4/c1-17(2)10-13-27-22-14-20(15-24)21(23(25-4)18(22)3)16-26-12-11-19-8-6-5-7-9-19/h5-10,14,24H,11-13,15-16H2,1-4H3 |
| InChI Key | KSINIIUYJKHDNX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H30O4 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEBI:225943 |
| [3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)-2-(2-phenylethoxymethyl)phenyl]methanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8696 | 86.96% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8679 | 86.79% |
| P-glycoprotein inhibitior | + | 0.9306 | 93.06% |
| P-glycoprotein substrate | - | 0.6458 | 64.58% |
| CYP3A4 substrate | + | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3616 | 36.16% |
| CYP3A4 inhibition | + | 0.6073 | 60.73% |
| CYP2C9 inhibition | - | 0.7718 | 77.18% |
| CYP2C19 inhibition | + | 0.7322 | 73.22% |
| CYP2D6 inhibition | - | 0.8367 | 83.67% |
| CYP1A2 inhibition | + | 0.5409 | 54.09% |
| CYP2C8 inhibition | + | 0.7732 | 77.32% |
| CYP inhibitory promiscuity | - | 0.5169 | 51.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7571 | 75.71% |
| Carcinogenicity (trinary) | Non-required | 0.7223 | 72.23% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8191 | 81.91% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8378 | 83.78% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.7021 | 70.21% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8633 | 86.33% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | + | 0.7041 | 70.41% |
| Thyroid receptor binding | + | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.5478 | 54.78% |
| PPAR gamma | + | 0.7623 | 76.23% |
| Honey bee toxicity | - | 0.8195 | 81.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.32% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.52% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.73% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.42% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.52% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.21% | 90.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.04% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.01% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.12% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.10% | 87.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.39% | 92.62% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.81% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11089996 |
| LOTUS | LTS0201250 |
| wikiData | Q104170569 |