5,8-Dimethoxy-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
| Internal ID | 051edfb9-4cea-4694-bf61-cb9699c2c4d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5,8-dimethoxy-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-10(2)13-8-7-11(3)15-14(18-5)9-12(4)17(19-6)16(13)15/h9-11,13H,7-8H2,1-6H3 |
| InChI Key | UXPSLKYAVWSGNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9347 | 93.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6969 | 69.69% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9586 | 95.86% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.8540 | 85.40% |
| P-glycoprotein substrate | - | 0.6671 | 66.71% |
| CYP3A4 substrate | - | 0.5201 | 52.01% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.5289 | 52.89% |
| CYP3A4 inhibition | - | 0.9205 | 92.05% |
| CYP2C9 inhibition | - | 0.6718 | 67.18% |
| CYP2C19 inhibition | - | 0.6303 | 63.03% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | + | 0.9153 | 91.53% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | - | 0.6471 | 64.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7542 | 75.42% |
| Carcinogenicity (trinary) | Non-required | 0.5077 | 50.77% |
| Eye corrosion | - | 0.9362 | 93.62% |
| Eye irritation | - | 0.7610 | 76.10% |
| Skin irritation | - | 0.6434 | 64.34% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7374 | 73.74% |
| Micronuclear | - | 0.9141 | 91.41% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5680 | 56.80% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9011 | 90.11% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | - | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | - | 0.5269 | 52.69% |
| Aromatase binding | - | 0.8491 | 84.91% |
| PPAR gamma | - | 0.7640 | 76.40% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 96.06% | 89.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.43% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.66% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.98% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.66% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.61% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.05% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.66% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.30% | 91.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162892499 |
| LOTUS | LTS0253891 |
| wikiData | Q105280970 |