2-Heptaprenylhydroquinone
| Internal ID | 4a56aaa6-5c47-461c-91b1-6f41139c5513 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Polyprenyl quinols |
| IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,4-diol |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)O)C)C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/C)/C)/C)/C)/C)C |
| InChI | InChI=1S/C41H62O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,42-43H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ |
| InChI Key | AXRXQPWGBYSWOE-PYHSYOTJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H62O2 |
| Molecular Weight | 586.90 g/mol |
| Exact Mass | 586.47498122 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 14.30 |
| Atomic LogP (AlogP) | 12.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7932 | 79.32% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3876 | 38.76% |
| CYP3A4 inhibition | + | 0.6903 | 69.03% |
| CYP2C9 inhibition | + | 0.5278 | 52.78% |
| CYP2C19 inhibition | + | 0.6199 | 61.99% |
| CYP2D6 inhibition | - | 0.7539 | 75.39% |
| CYP1A2 inhibition | + | 0.8353 | 83.53% |
| CYP2C8 inhibition | - | 0.7742 | 77.42% |
| CYP inhibitory promiscuity | + | 0.8054 | 80.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7139 | 71.39% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9285 | 92.85% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.7649 | 76.49% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8121 | 81.21% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7793 | 77.93% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6080 | 60.80% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.7571 | 75.71% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6631 | 66.31% |
| Aromatase binding | - | 0.5321 | 53.21% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.9181 | 91.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.46% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.82% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.93% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.03% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.03% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.86% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.25% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14349229 |
| LOTUS | LTS0214604 |
| wikiData | Q104920736 |