2-(7-Hydroxy-3,7-dimethyloct-2-enyl)benzene-1,4-diol
| Internal ID | 67fc3ec2-0e12-4d7e-985c-2b8de934fba4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2-(7-hydroxy-3,7-dimethyloct-2-enyl)benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-12(5-4-10-16(2,3)19)6-7-13-11-14(17)8-9-15(13)18/h6,8-9,11,17-19H,4-5,7,10H2,1-3H3 |
| InChI Key | YOBDDARJMFADCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8379 | 83.79% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5635 | 56.35% |
| P-glycoprotein inhibitior | - | 0.9702 | 97.02% |
| P-glycoprotein substrate | - | 0.7815 | 78.15% |
| CYP3A4 substrate | - | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.6691 | 66.91% |
| CYP3A4 inhibition | + | 0.5887 | 58.87% |
| CYP2C9 inhibition | - | 0.6751 | 67.51% |
| CYP2C19 inhibition | - | 0.5723 | 57.23% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.5832 | 58.32% |
| CYP2C8 inhibition | - | 0.6329 | 63.29% |
| CYP inhibitory promiscuity | - | 0.5100 | 51.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7539 | 75.39% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | + | 0.5438 | 54.38% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4546 | 45.46% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | + | 0.6440 | 64.40% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.7410 | 74.10% |
| Estrogen receptor binding | + | 0.7752 | 77.52% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.7377 | 73.77% |
| Glucocorticoid receptor binding | + | 0.6142 | 61.42% |
| Aromatase binding | + | 0.5732 | 57.32% |
| PPAR gamma | + | 0.8671 | 86.71% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.94% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.52% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.77% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.73% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.10% | 99.15% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.93% | 99.43% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.34% | 85.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.34% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162853054 |
| LOTUS | LTS0201176 |
| wikiData | Q105351205 |