(4-Methyl-7-prop-1-en-2-yl-6,7-dihydroazulen-1-yl)methanol
| Internal ID | 4fd0eb53-8176-4d75-859c-de2d822087ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4-methyl-7-prop-1-en-2-yl-6,7-dihydroazulen-1-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4,6-8,12,16H,1,5,9H2,2-3H3 |
| InChI Key | QESXXTHMAROWDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8839 | 88.39% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein substrate | - | 0.7889 | 78.89% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.6429 | 64.29% |
| CYP2D6 substrate | - | 0.7479 | 74.79% |
| CYP3A4 inhibition | - | 0.8373 | 83.73% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.8604 | 86.04% |
| CYP1A2 inhibition | - | 0.5717 | 57.17% |
| CYP2C8 inhibition | - | 0.9023 | 90.23% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7417 | 74.17% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.6896 | 68.96% |
| Eye irritation | - | 0.4933 | 49.33% |
| Skin irritation | + | 0.4947 | 49.47% |
| Skin corrosion | - | 0.7429 | 74.29% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6547 | 65.47% |
| Micronuclear | - | 0.9277 | 92.77% |
| Hepatotoxicity | + | 0.5144 | 51.44% |
| skin sensitisation | + | 0.5379 | 53.79% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7215 | 72.15% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | - | 0.6770 | 67.70% |
| Androgen receptor binding | - | 0.7806 | 78.06% |
| Thyroid receptor binding | - | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | - | 0.6844 | 68.44% |
| Aromatase binding | - | 0.6358 | 63.58% |
| PPAR gamma | - | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.9192 | 91.92% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8694 | 86.94% |
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 | 93.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.58% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13970256 |
| LOTUS | LTS0267812 |
| wikiData | Q105219363 |