[5-Hexan-2-yloxy-2-(hydroxymethyl)-3-methoxy-4-methylphenyl]methanol
| Internal ID | 1a297366-9d69-4752-abad-463bc410c0d1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | [5-hexan-2-yloxy-2-(hydroxymethyl)-3-methoxy-4-methylphenyl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O4/c1-5-6-7-11(2)20-15-8-13(9-17)14(10-18)16(19-4)12(15)3/h8,11,17-18H,5-7,9-10H2,1-4H3 |
| InChI Key | QKMXCOZTBIFXEX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [5-Hexan-2-yloxy-2-(hydroxymethyl)-3-methoxy-4-methylphenyl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/5-hexan-2-yloxy-2-hydroxymethyl-3-methoxy-4-methylphenylmethanol.jpg "2D Structure of [5-Hexan-2-yloxy-2-(hydroxymethyl)-3-methoxy-4-methylphenyl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.8323 | 83.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8614 | 86.14% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | - | 0.7837 | 78.37% |
| P-glycoprotein substrate | - | 0.6234 | 62.34% |
| CYP3A4 substrate | + | 0.5136 | 51.36% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | + | 0.4101 | 41.01% |
| CYP3A4 inhibition | + | 0.5672 | 56.72% |
| CYP2C9 inhibition | - | 0.8257 | 82.57% |
| CYP2C19 inhibition | - | 0.5336 | 53.36% |
| CYP2D6 inhibition | - | 0.8643 | 86.43% |
| CYP1A2 inhibition | + | 0.6001 | 60.01% |
| CYP2C8 inhibition | - | 0.8122 | 81.22% |
| CYP inhibitory promiscuity | - | 0.6496 | 64.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6943 | 69.43% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8568 | 85.68% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7460 | 74.60% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.6330 | 63.30% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5756 | 57.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.5707 | 57.07% |
| Androgen receptor binding | + | 0.5358 | 53.58% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | - | 0.5469 | 54.69% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | + | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.9700 | 97.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5678 | 56.78% |
| Fish aquatic toxicity | + | 0.9059 | 90.59% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.22% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.27% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.91% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.85% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.22% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.57% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.51% | 91.81% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.07% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.43% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10779268 |
| LOTUS | LTS0176703 |
| wikiData | Q105223208 |