(4-methyl-7-propan-2-ylidene-6H-azulen-1-yl)methanol
| Internal ID | 8e7af94e-46ab-4f2e-be90-9021f19bb05b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4-methyl-7-propan-2-ylidene-6H-azulen-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/h4,6-8,16H,5,9H2,1-3H3 |
| InChI Key | RHJXLYKEPZLABW-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 2.10 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9357 | 93.57% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7619 | 76.19% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5609 | 56.09% |
| P-glycoprotein inhibitior | - | 0.9449 | 94.49% |
| P-glycoprotein substrate | - | 0.7886 | 78.86% |
| CYP3A4 substrate | - | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | - | 0.7299 | 72.99% |
| CYP3A4 inhibition | - | 0.9199 | 91.99% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.8636 | 86.36% |
| CYP1A2 inhibition | - | 0.6415 | 64.15% |
| CYP2C8 inhibition | - | 0.9069 | 90.69% |
| CYP inhibitory promiscuity | - | 0.8066 | 80.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7617 | 76.17% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.7638 | 76.38% |
| Eye irritation | + | 0.7919 | 79.19% |
| Skin irritation | + | 0.6037 | 60.37% |
| Skin corrosion | - | 0.5557 | 55.57% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5105 | 51.05% |
| Micronuclear | - | 0.9426 | 94.26% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5107 | 51.07% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7000 | 70.00% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | - | 0.6062 | 60.62% |
| Androgen receptor binding | - | 0.6326 | 63.26% |
| Thyroid receptor binding | - | 0.6640 | 66.40% |
| Glucocorticoid receptor binding | - | 0.4670 | 46.70% |
| Aromatase binding | - | 0.5440 | 54.40% |
| PPAR gamma | - | 0.5099 | 50.99% |
| Honey bee toxicity | - | 0.9620 | 96.20% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8067 | 80.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.17% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.24% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14414569 |
| LOTUS | LTS0171299 |
| wikiData | Q105236424 |