2-(6-Hydroxy-6-methylheptan-2-yl)-5-methylphenol
| Internal ID | 989aea13-f62f-41c9-8dfd-064501a5d0ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(6-hydroxy-6-methylheptan-2-yl)-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-11-7-8-13(14(16)10-11)12(2)6-5-9-15(3,4)17/h7-8,10,12,16-17H,5-6,9H2,1-4H3 |
| InChI Key | TYUONEYWBLIYDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 5-Methyl-2-(1,5-dimethyl-5-hydroxyhexyl)phenol |
| NSC622274 |
| NSC-622274 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8725 | 87.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8229 | 82.29% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | - | 0.6136 | 61.36% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.3478 | 34.78% |
| CYP3A4 inhibition | - | 0.7970 | 79.70% |
| CYP2C9 inhibition | - | 0.7859 | 78.59% |
| CYP2C19 inhibition | - | 0.8567 | 85.67% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.5930 | 59.30% |
| CYP2C8 inhibition | - | 0.9055 | 90.55% |
| CYP inhibitory promiscuity | - | 0.6965 | 69.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6411 | 64.11% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.8892 | 88.92% |
| Eye irritation | + | 0.6292 | 62.92% |
| Skin irritation | - | 0.5167 | 51.67% |
| Skin corrosion | - | 0.7635 | 76.35% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7017 | 70.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | + | 0.8141 | 81.41% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7214 | 72.14% |
| Acute Oral Toxicity (c) | III | 0.8945 | 89.45% |
| Estrogen receptor binding | - | 0.5999 | 59.99% |
| Androgen receptor binding | - | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.7241 | 72.41% |
| Glucocorticoid receptor binding | - | 0.5573 | 55.73% |
| Aromatase binding | - | 0.6933 | 69.33% |
| PPAR gamma | - | 0.6185 | 61.85% |
| Honey bee toxicity | - | 0.9757 | 97.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 | 95.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.09% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.08% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.67% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.49% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.64% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.91% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.35% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.58% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.00% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.45% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 360254 |
| LOTUS | LTS0037257 |
| wikiData | Q105267739 |