5-Methoxy-2-methyl-3-(13-methyltetradecyl)phenol
| Internal ID | 19292f21-c187-4667-b373-00b776bfb5f8 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-methoxy-2-methyl-3-(13-methyltetradecyl)phenol |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)OC)CCCCCCCCCCCCC(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)OC)CCCCCCCCCCCCC(C)C |
| InChI | InChI=1S/C23H40O2/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-21-17-22(25-4)18-23(24)20(21)3/h17-19,24H,5-16H2,1-4H3 |
| InChI Key | LBARNKZRWLNELK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H40O2 |
| Molecular Weight | 348.60 g/mol |
| Exact Mass | 348.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7883 | 78.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8868 | 88.68% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9419 | 94.19% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | - | 0.5504 | 55.04% |
| P-glycoprotein substrate | - | 0.7535 | 75.35% |
| CYP3A4 substrate | - | 0.5279 | 52.79% |
| CYP2C9 substrate | + | 0.5965 | 59.65% |
| CYP2D6 substrate | + | 0.4548 | 45.48% |
| CYP3A4 inhibition | - | 0.7974 | 79.74% |
| CYP2C9 inhibition | - | 0.7622 | 76.22% |
| CYP2C19 inhibition | + | 0.5291 | 52.91% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | + | 0.6806 | 68.06% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | - | 0.6933 | 69.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6532 | 65.32% |
| Carcinogenicity (trinary) | Non-required | 0.7185 | 71.85% |
| Eye corrosion | - | 0.7910 | 79.10% |
| Eye irritation | - | 0.7170 | 71.70% |
| Skin irritation | - | 0.6225 | 62.25% |
| Skin corrosion | - | 0.7413 | 74.13% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8163 | 81.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | + | 0.6210 | 62.10% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7452 | 74.52% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | + | 0.6944 | 69.44% |
| Androgen receptor binding | + | 0.6175 | 61.75% |
| Thyroid receptor binding | + | 0.7606 | 76.06% |
| Glucocorticoid receptor binding | - | 0.5178 | 51.78% |
| Aromatase binding | - | 0.5068 | 50.68% |
| PPAR gamma | + | 0.8892 | 88.92% |
| Honey bee toxicity | - | 0.9473 | 94.73% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5262 | 52.62% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 97.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.67% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.27% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.48% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.43% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.29% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.88% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.91% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.89% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.98% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 82.64% | 89.76% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.04% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.99% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.83% | 97.21% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.01% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162821049 |
| LOTUS | LTS0090226 |
| wikiData | Q105149130 |