4-Methoxy-5-methyl-2-(1,2,2-trimethylcyclopentyl)phenol
| Internal ID | 8687c68a-9f0a-4a2b-8df2-891a565cd4f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-methoxy-5-methyl-2-(1,2,2-trimethylcyclopentyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O2/c1-11-9-13(17)12(10-14(11)18-5)16(4)8-6-7-15(16,2)3/h9-10,17H,6-8H2,1-5H3 |
| InChI Key | ZFFDLIUJCPWTGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.9249 | 92.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8741 | 87.41% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein substrate | - | 0.8822 | 88.22% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4200 | 42.00% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.5544 | 55.44% |
| CYP2C19 inhibition | - | 0.6104 | 61.04% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | + | 0.6338 | 63.38% |
| CYP2C8 inhibition | - | 0.8290 | 82.90% |
| CYP inhibitory promiscuity | - | 0.6137 | 61.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6620 | 66.20% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9192 | 91.92% |
| Eye irritation | + | 0.9338 | 93.38% |
| Skin irritation | - | 0.5467 | 54.67% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5134 | 51.34% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.6817 | 68.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7805 | 78.05% |
| Acute Oral Toxicity (c) | III | 0.7001 | 70.01% |
| Estrogen receptor binding | + | 0.7293 | 72.93% |
| Androgen receptor binding | - | 0.5714 | 57.14% |
| Thyroid receptor binding | + | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | - | 0.6818 | 68.18% |
| Aromatase binding | - | 0.5593 | 55.93% |
| PPAR gamma | + | 0.5379 | 53.79% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 | 96.97% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.85% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.99% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.48% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.10% | 82.38% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.10% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.90% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.64% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14390974 |
| LOTUS | LTS0091722 |
| wikiData | Q105374082 |