4-(1-Methoxyethyl)-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
| Internal ID | 028f2903-3de3-4f15-b841-6f8a19448756 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(1-methoxyethyl)-5-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-22-23(26)16-20(5)24(25(22)27)21(6)28-7/h10,12,14,16,21,26-27H,8-9,11,13,15H2,1-7H3 |
| InChI Key | RJEYITVMGJFDGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7222 | 72.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8153 | 81.53% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6508 | 65.08% |
| P-glycoprotein inhibitior | + | 0.7823 | 78.23% |
| P-glycoprotein substrate | - | 0.8526 | 85.26% |
| CYP3A4 substrate | + | 0.5082 | 50.82% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3667 | 36.67% |
| CYP3A4 inhibition | + | 0.5942 | 59.42% |
| CYP2C9 inhibition | + | 0.5978 | 59.78% |
| CYP2C19 inhibition | + | 0.6726 | 67.26% |
| CYP2D6 inhibition | - | 0.8187 | 81.87% |
| CYP1A2 inhibition | + | 0.7343 | 73.43% |
| CYP2C8 inhibition | - | 0.7161 | 71.61% |
| CYP inhibitory promiscuity | + | 0.6775 | 67.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8105 | 81.05% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.8801 | 88.01% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8250 | 82.50% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5565 | 55.65% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8390 | 83.90% |
| Acute Oral Toxicity (c) | III | 0.6497 | 64.97% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7577 | 75.77% |
| Glucocorticoid receptor binding | + | 0.7228 | 72.28% |
| Aromatase binding | + | 0.6960 | 69.60% |
| PPAR gamma | + | 0.7914 | 79.14% |
| Honey bee toxicity | - | 0.8360 | 83.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.68% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.51% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.56% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.98% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.87% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.39% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.90% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.50% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.35% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162965272 |
| LOTUS | LTS0243252 |
| wikiData | Q104196661 |