7-(2-Hydroxypropyl)-1,3,6-trimethyl-1,2,3,4-tetrahydronaphthalen-2-ol
| Internal ID | e0b457c2-c44d-42e0-8f96-a6249bf3f856 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7-(2-hydroxypropyl)-1,3,6-trimethyl-1,2,3,4-tetrahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O2/c1-9-5-14-6-10(2)16(18)12(4)15(14)8-13(9)7-11(3)17/h5,8,10-12,16-18H,6-7H2,1-4H3 |
| InChI Key | JHDZFWRABRBPFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8615 | 86.15% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6018 | 60.18% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.9075 | 90.75% |
| P-glycoprotein substrate | - | 0.7964 | 79.64% |
| CYP3A4 substrate | - | 0.5418 | 54.18% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | + | 0.4907 | 49.07% |
| CYP3A4 inhibition | - | 0.8864 | 88.64% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.7796 | 77.96% |
| CYP2D6 inhibition | - | 0.8584 | 85.84% |
| CYP1A2 inhibition | + | 0.7715 | 77.15% |
| CYP2C8 inhibition | - | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.6947 | 69.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.6519 | 65.19% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6648 | 66.48% |
| Micronuclear | - | 0.8541 | 85.41% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | + | 0.7467 | 74.67% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8387 | 83.87% |
| Acute Oral Toxicity (c) | III | 0.7987 | 79.87% |
| Estrogen receptor binding | - | 0.8106 | 81.06% |
| Androgen receptor binding | - | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | - | 0.6641 | 66.41% |
| Aromatase binding | - | 0.8120 | 81.20% |
| PPAR gamma | - | 0.6237 | 62.37% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9402 | 94.02% |
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 | 97.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.95% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.37% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.31% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.51% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.12% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.95% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
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 | 162815362 |
| LOTUS | LTS0103371 |
| wikiData | Q104169529 |