[4-Methyl-7-(propan-2-yl)azulen-1-yl]methanol
| Internal ID | 81c17755-5c30-4950-a049-f54991b47901 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (4-methyl-7-propan-2-ylazulen-1-yl)methanol |
| SMILES (Canonical) | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)CO |
| SMILES (Isomeric) | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)CO |
| InChI | InChI=1S/C15H18O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-8,10,16H,9H2,1-3H3 |
| InChI Key | JMMCSYVFNQHKDV-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 | 3.50 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| [4-Methyl-7-(propan-2-yl)azulen-1-yl]methanol |
| DTXSID00565563 |
| 1-Hydroxymethyl-4-methyl-7-isopropenylaz |
![2D Structure of [4-Methyl-7-(propan-2-yl)azulen-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-7-propan-2-ylazulen-1-ylmethanol.jpg "2D Structure of [4-Methyl-7-(propan-2-yl)azulen-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8869 | 88.69% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6942 | 69.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5281 | 52.81% |
| P-glycoprotein inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein substrate | - | 0.7383 | 73.83% |
| CYP3A4 substrate | - | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.6604 | 66.04% |
| CYP3A4 inhibition | - | 0.9417 | 94.17% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | + | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | + | 0.4586 | 45.86% |
| Eye irritation | + | 0.7979 | 79.79% |
| Skin irritation | + | 0.5882 | 58.82% |
| Skin corrosion | - | 0.7892 | 78.92% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4605 | 46.05% |
| Micronuclear | - | 0.8349 | 83.49% |
| Hepatotoxicity | - | 0.5873 | 58.73% |
| skin sensitisation | + | 0.5216 | 52.16% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8143 | 81.43% |
| Acute Oral Toxicity (c) | III | 0.7387 | 73.87% |
| Estrogen receptor binding | - | 0.7167 | 71.67% |
| Androgen receptor binding | - | 0.5334 | 53.34% |
| Thyroid receptor binding | - | 0.5316 | 53.16% |
| Glucocorticoid receptor binding | - | 0.5436 | 54.36% |
| Aromatase binding | - | 0.5636 | 56.36% |
| PPAR gamma | - | 0.7077 | 70.77% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6472 | 64.72% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.81% | 90.24% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 89.23% | 97.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.12% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.27% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.83% | 89.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.82% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.21% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.36% | 99.15% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.11% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14927025 |
| LOTUS | LTS0259417 |
| wikiData | Q75059924 |