2,3,6-Trimethoxy-4-prop-2-enylphenol
| Internal ID | c81c3ac1-fb78-4ab4-9fb1-549c6380fd93 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,3,6-trimethoxy-4-prop-2-enylphenol |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)CC=C)OC)OC)O |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)CC=C)OC)OC)O |
| InChI | InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)10(13)12(16-4)11(8)15-3/h5,7,13H,1,6H2,2-4H3 |
| InChI Key | CMCYMPCWZGFFJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.5989 | 59.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7193 | 71.93% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8407 | 84.07% |
| P-glycoprotein inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.4730 | 47.30% |
| CYP3A4 inhibition | - | 0.5371 | 53.71% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.6647 | 66.47% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.7420 | 74.20% |
| CYP2C8 inhibition | + | 0.4884 | 48.84% |
| CYP inhibitory promiscuity | - | 0.5156 | 51.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7721 | 77.21% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | - | 0.8164 | 81.64% |
| Eye irritation | + | 0.9117 | 91.17% |
| Skin irritation | - | 0.6404 | 64.04% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6407 | 64.07% |
| Micronuclear | - | 0.6508 | 65.08% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | + | 0.5194 | 51.94% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8124 | 81.24% |
| Acute Oral Toxicity (c) | III | 0.7364 | 73.64% |
| Estrogen receptor binding | - | 0.6515 | 65.15% |
| Androgen receptor binding | - | 0.7501 | 75.01% |
| Thyroid receptor binding | - | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | - | 0.7239 | 72.39% |
| Aromatase binding | - | 0.7694 | 76.94% |
| PPAR gamma | - | 0.6162 | 61.62% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.99% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.02% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.28% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
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 | 14186895 |
| LOTUS | LTS0247274 |
| wikiData | Q104964367 |