4-Allyl-2,6-dimethoxy-3-(3-methyl-2-butenyl)phenol
| Internal ID | 96fb6f7c-ad86-4924-9da4-a9418fd9364e |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,6-dimethoxy-3-(3-methylbut-2-enyl)-4-prop-2-enylphenol |
| SMILES (Canonical) | CC(=CCC1=C(C(=C(C=C1CC=C)OC)O)OC)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=C(C=C1CC=C)OC)O)OC)C |
| InChI | InChI=1S/C16H22O3/c1-6-7-12-10-14(18-4)15(17)16(19-5)13(12)9-8-11(2)3/h6,8,10,17H,1,7,9H2,2-5H3 |
| InChI Key | QTDGIJWVHKJACE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7961 | 79.61% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7685 | 76.85% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.8650 | 86.50% |
| P-glycoprotein substrate | - | 0.8761 | 87.61% |
| CYP3A4 substrate | - | 0.5494 | 54.94% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4334 | 43.34% |
| CYP3A4 inhibition | + | 0.6284 | 62.84% |
| CYP2C9 inhibition | - | 0.6362 | 63.62% |
| CYP2C19 inhibition | + | 0.7419 | 74.19% |
| CYP2D6 inhibition | - | 0.7860 | 78.60% |
| CYP1A2 inhibition | + | 0.5665 | 56.65% |
| CYP2C8 inhibition | - | 0.6257 | 62.57% |
| CYP inhibitory promiscuity | + | 0.6776 | 67.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7921 | 79.21% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9465 | 94.65% |
| Eye irritation | + | 0.5860 | 58.60% |
| Skin irritation | - | 0.6213 | 62.13% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4561 | 45.61% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5327 | 53.27% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8157 | 81.57% |
| Acute Oral Toxicity (c) | III | 0.7725 | 77.25% |
| Estrogen receptor binding | - | 0.4774 | 47.74% |
| Androgen receptor binding | - | 0.6280 | 62.80% |
| Thyroid receptor binding | + | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | - | 0.6979 | 69.79% |
| Aromatase binding | + | 0.5641 | 56.41% |
| PPAR gamma | + | 0.5175 | 51.75% |
| Honey bee toxicity | - | 0.7594 | 75.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.55% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.01% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.17% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.34% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44537887 |
| LOTUS | LTS0107229 |
| wikiData | Q105227621 |