2-Decaprenyl-6-methoxyphenol
| Internal ID | 441bc6e4-dd96-4ce8-b9fd-3affde65c83d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenylphenols |
| IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-6-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ |
| InChI Key | FYLLWSGFAAQKHU-GBBROCKZSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C57H88O2 |
| Molecular Weight | 805.30 g/mol |
| Exact Mass | 804.67843205 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 20.20 |
| Atomic LogP (AlogP) | 18.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 30 |
| 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol |
| CHEBI:50774 |
| 2-methoxy-6-(all-trans-decaprenyl)phenol |
| 6-(all-trans-decaprenyl)-2-methoxy-phenol |
| Q27122230 |
| 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-6-methoxyphenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8146 | 81.46% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.7775 | 77.75% |
| P-glycoprotein substrate | - | 0.7757 | 77.57% |
| CYP3A4 substrate | + | 0.5131 | 51.31% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4334 | 43.34% |
| CYP3A4 inhibition | - | 0.6086 | 60.86% |
| CYP2C9 inhibition | - | 0.6998 | 69.98% |
| CYP2C19 inhibition | + | 0.5539 | 55.39% |
| CYP2D6 inhibition | - | 0.8425 | 84.25% |
| CYP1A2 inhibition | + | 0.6716 | 67.16% |
| CYP2C8 inhibition | - | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | - | 0.5289 | 52.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7391 | 73.91% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9444 | 94.44% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.6622 | 66.22% |
| Skin corrosion | - | 0.8965 | 89.65% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7921 | 79.21% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6590 | 65.90% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5952 | 59.52% |
| Acute Oral Toxicity (c) | III | 0.8038 | 80.38% |
| Estrogen receptor binding | + | 0.7890 | 78.90% |
| Androgen receptor binding | - | 0.5715 | 57.15% |
| Thyroid receptor binding | - | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | - | 0.6442 | 64.42% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.8982 | 89.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.02% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.30% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.97% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.63% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.74% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.98% | 98.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.26% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25010760 |
| LOTUS | LTS0014443 |
| wikiData | Q27122230 |