8-Zinniol methyl ether
| Internal ID | 9c5b5e3f-3eab-4231-ba31-c969d364e317 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | [3-methoxy-2-(methoxymethyl)-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O4/c1-11(2)6-7-20-15-8-13(9-17)14(10-18-4)16(19-5)12(15)3/h6,8,17H,7,9-10H2,1-5H3 |
| InChI Key | OKIGAGNFSGVOQZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| [3-methoxy-2-(methoxymethyl)-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol |
| 2-(Methoxymethyl)-3-methoxy-4-methyl-5-(3-methyl-2-butenyloxy)benzenemethanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.9328 | 93.28% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6228 | 62.28% |
| P-glycoprotein inhibitior | - | 0.8438 | 84.38% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6877 | 68.77% |
| CYP3A4 inhibition | + | 0.7219 | 72.19% |
| CYP2C9 inhibition | - | 0.7876 | 78.76% |
| CYP2C19 inhibition | + | 0.5560 | 55.60% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | + | 0.5770 | 57.70% |
| CYP2C8 inhibition | + | 0.4737 | 47.37% |
| CYP inhibitory promiscuity | - | 0.6468 | 64.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6878 | 68.78% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.7124 | 71.24% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6891 | 68.91% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5474 | 54.74% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5333 | 53.33% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | - | 0.5458 | 54.58% |
| Aromatase binding | - | 0.5219 | 52.19% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 95.24% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.59% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.45% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.11% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.57% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.14% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.40% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.92% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.85% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11747952 |
| LOTUS | LTS0008979 |
| wikiData | Q104193451 |