5-Methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
| Internal ID | 561ddb56-862c-472c-bceb-e4167da2fff6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene |
| SMILES (Canonical) | CC1CCC(C2=C1C(=CC(=C2)C)OC)C(C)C |
| SMILES (Isomeric) | CC1CCC(C2=C1C(=CC(=C2)C)OC)C(C)C |
| InChI | InChI=1S/C16H24O/c1-10(2)13-7-6-12(4)16-14(13)8-11(3)9-15(16)17-5/h8-10,12-13H,6-7H2,1-5H3 |
| InChI Key | LGBJURZNYASSBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O |
| Molecular Weight | 232.36 g/mol |
| Exact Mass | 232.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9456 | 94.56% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6019 | 60.19% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8309 | 83.09% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.6474 | 64.74% |
| CYP3A4 substrate | - | 0.5269 | 52.69% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.5289 | 52.89% |
| CYP3A4 inhibition | - | 0.9526 | 95.26% |
| CYP2C9 inhibition | - | 0.7576 | 75.76% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.8482 | 84.82% |
| CYP1A2 inhibition | + | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.8364 | 83.64% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7742 | 77.42% |
| Carcinogenicity (trinary) | Non-required | 0.5275 | 52.75% |
| Eye corrosion | - | 0.8863 | 88.63% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | - | 0.6345 | 63.45% |
| Skin corrosion | - | 0.8245 | 82.45% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8351 | 83.51% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4848 | 48.48% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8272 | 82.72% |
| Acute Oral Toxicity (c) | III | 0.6956 | 69.56% |
| Estrogen receptor binding | - | 0.8569 | 85.69% |
| Androgen receptor binding | + | 0.6404 | 64.04% |
| Thyroid receptor binding | + | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | - | 0.7390 | 73.90% |
| Aromatase binding | - | 0.9144 | 91.44% |
| PPAR gamma | - | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 | 92.82% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.47% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.43% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.39% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.47% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.19% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.96% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.27% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.85% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.24% | 97.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.17% | 93.18% |
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 | 14107511 |
| LOTUS | LTS0162185 |
| wikiData | Q105151265 |