2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]benzene-1,4-diol
| Internal ID | 5a3f573a-24d2-4eb4-9ef3-90d38197735a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]benzene-1,4-diol |
| SMILES (Canonical) | CC1=CC(=C(C=C1O)C(=CCC=C(C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1O)/C(=C/CC=C(C)C)/C)O |
| InChI | InChI=1S/C15H20O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6-9,16-17H,5H2,1-4H3/b11-7+ |
| InChI Key | HJXOFPBIYIVRSC-YRNVUSSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-5-2e-6-methylhepta-25-dien-2-ylbenzene-14-diol.jpg "2D Structure of 2-methyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9276 | 92.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7813 | 78.13% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein substrate | - | 0.9556 | 95.56% |
| CYP3A4 substrate | - | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3521 | 35.21% |
| CYP3A4 inhibition | + | 0.5190 | 51.90% |
| CYP2C9 inhibition | + | 0.6938 | 69.38% |
| CYP2C19 inhibition | + | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.7183 | 71.83% |
| CYP1A2 inhibition | + | 0.8868 | 88.68% |
| CYP2C8 inhibition | - | 0.8918 | 89.18% |
| CYP inhibitory promiscuity | + | 0.8859 | 88.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6570 | 65.70% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.7726 | 77.26% |
| Eye irritation | + | 0.9347 | 93.47% |
| Skin irritation | + | 0.5561 | 55.61% |
| Skin corrosion | + | 0.5593 | 55.93% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4188 | 41.88% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9417 | 94.17% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | III | 0.7939 | 79.39% |
| Estrogen receptor binding | + | 0.6987 | 69.87% |
| Androgen receptor binding | - | 0.6803 | 68.03% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.6297 | 62.97% |
| Aromatase binding | + | 0.6264 | 62.64% |
| PPAR gamma | + | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.9650 | 96.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 96.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.32% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.87% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.57% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21637532 |
| LOTUS | LTS0136991 |
| wikiData | Q105029508 |