2-Methyl-5-(1,2,3-trimethylcyclopent-2-en-1-yl)phenol
| Internal ID | fefe9a19-7dd0-4e8d-b773-901483f48631 |
| Taxonomy | Benzenoids > Phenols > Cresols > Ortho cresols |
| IUPAC Name | 2-methyl-5-(1,2,3-trimethylcyclopent-2-en-1-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-7-8-15(4,12(10)3)13-6-5-11(2)14(16)9-13/h5-6,9,16H,7-8H2,1-4H3 |
| InChI Key | AGMIVVAYCIYLIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.9060 | 90.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6343 | 63.43% |
| P-glycoprotein inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein substrate | - | 0.9146 | 91.46% |
| CYP3A4 substrate | - | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3489 | 34.89% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.6922 | 69.22% |
| CYP2C19 inhibition | - | 0.5241 | 52.41% |
| CYP2D6 inhibition | - | 0.8882 | 88.82% |
| CYP1A2 inhibition | + | 0.7337 | 73.37% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | + | 0.6569 | 65.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.5195 | 51.95% |
| Eye corrosion | - | 0.9132 | 91.32% |
| Eye irritation | + | 0.6454 | 64.54% |
| Skin irritation | + | 0.6144 | 61.44% |
| Skin corrosion | - | 0.8393 | 83.93% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5905 | 59.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5770 | 57.70% |
| skin sensitisation | + | 0.6823 | 68.23% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8130 | 81.30% |
| Acute Oral Toxicity (c) | III | 0.8048 | 80.48% |
| Estrogen receptor binding | - | 0.6651 | 66.51% |
| Androgen receptor binding | + | 0.7338 | 73.38% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | - | 0.6141 | 61.41% |
| Aromatase binding | - | 0.5567 | 55.67% |
| PPAR gamma | + | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 96.65% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.74% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.15% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.90% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.26% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.85% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.92% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.40% | 97.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.90% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.77% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11413290 |
| LOTUS | LTS0258128 |
| wikiData | Q104911883 |