2-Hydroxymethyl-3-pentylphenol
| Internal ID | 09ececf0-bdc3-4e49-9309-d7497bfdb93c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 2-(hydroxymethyl)-3-pentylphenol |
| SMILES (Canonical) | CCCCCC1=C(C(=CC=C1)O)CO |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC=C1)O)CO |
| InChI | InChI=1S/C12H18O2/c1-2-3-4-6-10-7-5-8-12(14)11(10)9-13/h5,7-8,13-14H,2-4,6,9H2,1H3 |
| InChI Key | BVZSJLRAINTEAD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 2-Hydroxy-6-pentylbenzyl alcohol |
| CHEMBL4083877 |
| 2-(hydroxymethyl)-3-pentylphenol |
| CHEBI:195220 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.9771 | 97.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.7234 | 72.34% |
| CYP3A4 substrate | - | 0.5948 | 59.48% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | + | 0.3582 | 35.82% |
| CYP3A4 inhibition | + | 0.5922 | 59.22% |
| CYP2C9 inhibition | - | 0.6580 | 65.80% |
| CYP2C19 inhibition | - | 0.6034 | 60.34% |
| CYP2D6 inhibition | - | 0.7831 | 78.31% |
| CYP1A2 inhibition | + | 0.8234 | 82.34% |
| CYP2C8 inhibition | - | 0.6558 | 65.58% |
| CYP inhibitory promiscuity | + | 0.5581 | 55.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.8577 | 85.77% |
| Eye irritation | + | 0.9383 | 93.83% |
| Skin irritation | + | 0.5052 | 50.52% |
| Skin corrosion | - | 0.7806 | 78.06% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5670 | 56.70% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5878 | 58.78% |
| skin sensitisation | + | 0.7305 | 73.05% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | III | 0.7465 | 74.65% |
| Estrogen receptor binding | + | 0.6251 | 62.51% |
| Androgen receptor binding | - | 0.6596 | 65.96% |
| Thyroid receptor binding | - | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8627 | 86.27% |
| PPAR gamma | + | 0.6430 | 64.30% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6092 | 60.92% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.54% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.98% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.92% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.64% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.27% | 97.79% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.01% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.33% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.94% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132961839 |
| LOTUS | LTS0053355 |
| wikiData | Q103817070 |