3-Methyl-5-(2,3,6-trimethylphenyl)pent-1-en-3-ol
| Internal ID | 1f8f3401-a383-4051-888c-72863dad062a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-methyl-5-(2,3,6-trimethylphenyl)pent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-6-15(5,16)10-9-14-12(3)8-7-11(2)13(14)4/h6-8,16H,1,9-10H2,2-5H3 |
| InChI Key | IMIDCLIXDOAPMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8577 | 85.77% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4892 | 48.92% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein inhibitior | - | 0.9769 | 97.69% |
| P-glycoprotein substrate | - | 0.8679 | 86.79% |
| CYP3A4 substrate | - | 0.6423 | 64.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6768 | 67.68% |
| CYP3A4 inhibition | - | 0.7543 | 75.43% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.7423 | 74.23% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.6005 | 60.05% |
| CYP2C8 inhibition | - | 0.7088 | 70.88% |
| CYP inhibitory promiscuity | - | 0.7434 | 74.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6239 | 62.39% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9115 | 91.15% |
| Eye irritation | - | 0.5757 | 57.57% |
| Skin irritation | + | 0.6467 | 64.67% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3728 | 37.28% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8991 | 89.91% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7446 | 74.46% |
| Nephrotoxicity | - | 0.7017 | 70.17% |
| Acute Oral Toxicity (c) | III | 0.8910 | 89.10% |
| Estrogen receptor binding | - | 0.6137 | 61.37% |
| Androgen receptor binding | - | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.5623 | 56.23% |
| Aromatase binding | - | 0.5976 | 59.76% |
| PPAR gamma | - | 0.5158 | 51.58% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.98% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.31% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.70% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.17% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.37% | 93.65% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.55% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14486019 |
| LOTUS | LTS0147069 |
| wikiData | Q105115684 |