2-Methoxy-6-(2-methylbut-3-en-2-yl)-4-prop-2-enylphenol
| Internal ID | 99b65058-653d-418c-9792-c4e2d0ba0241 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-6-(2-methylbut-3-en-2-yl)-4-prop-2-enylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-6-8-11-9-12(15(3,4)7-2)14(16)13(10-11)17-5/h6-7,9-10,16H,1-2,8H2,3-5H3 |
| InChI Key | YPMHUDLGMDEZHO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5713 | 57.13% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8350 | 83.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7547 | 75.47% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6925 | 69.25% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.7680 | 76.80% |
| CYP3A4 substrate | + | 0.5093 | 50.93% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3905 | 39.05% |
| CYP3A4 inhibition | + | 0.5148 | 51.48% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | + | 0.5103 | 51.03% |
| CYP2D6 inhibition | - | 0.8276 | 82.76% |
| CYP1A2 inhibition | - | 0.5290 | 52.90% |
| CYP2C8 inhibition | + | 0.7124 | 71.24% |
| CYP inhibitory promiscuity | - | 0.5629 | 56.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7599 | 75.99% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.5738 | 57.38% |
| Eye irritation | + | 0.9613 | 96.13% |
| Skin irritation | + | 0.5209 | 52.09% |
| Skin corrosion | + | 0.6495 | 64.95% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6206 | 62.06% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.7860 | 78.60% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7953 | 79.53% |
| Acute Oral Toxicity (c) | III | 0.8727 | 87.27% |
| Estrogen receptor binding | + | 0.5976 | 59.76% |
| Androgen receptor binding | - | 0.7644 | 76.44% |
| Thyroid receptor binding | - | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | - | 0.6362 | 63.62% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.5414 | 54.14% |
| Honey bee toxicity | - | 0.8517 | 85.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9478 | 94.78% |
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 | 96.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.30% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.16% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.63% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.87% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.16% | 92.94% |
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 | 53348519 |
| LOTUS | LTS0101225 |
| wikiData | Q105351740 |