2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol
| Internal ID | 6a06ac51-3e1d-419a-903c-2756ff31d85e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O3/c1-10-4-6-14(16(2,3)19)12(8-10)13-9-11(17)5-7-15(13)18/h5,7-9,12,14,17-19H,4,6H2,1-3H3/t12-,14-/m0/s1 |
| InChI Key | HXXDVTQQHVHJLS-JSGCOSHPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r6s-6-2-hydroxypropan-2-yl-3-methylcyclohex-2-en-1-ylbenzene-14-diol.jpg "2D Structure of 2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5086 | 50.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8366 | 83.66% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.5165 | 51.65% |
| CYP2C9 substrate | + | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.6856 | 68.56% |
| CYP3A4 inhibition | - | 0.5848 | 58.48% |
| CYP2C9 inhibition | + | 0.7401 | 74.01% |
| CYP2C19 inhibition | + | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.8328 | 83.28% |
| CYP1A2 inhibition | + | 0.6181 | 61.81% |
| CYP2C8 inhibition | + | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | + | 0.8529 | 85.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7462 | 74.62% |
| Carcinogenicity (trinary) | Non-required | 0.5934 | 59.34% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8784 | 87.84% |
| Skin irritation | - | 0.6767 | 67.67% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4435 | 44.35% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | + | 0.5175 | 51.75% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8370 | 83.70% |
| Acute Oral Toxicity (c) | III | 0.7300 | 73.00% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.6329 | 63.29% |
| Thyroid receptor binding | + | 0.6754 | 67.54% |
| Glucocorticoid receptor binding | + | 0.7206 | 72.06% |
| Aromatase binding | - | 0.5571 | 55.71% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.9501 | 95.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.01% | 90.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.90% | 93.40% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.77% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.20% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.34% | 91.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.66% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.31% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.09% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.37% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.24% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.05% | 95.89% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.04% | 83.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.87% | 85.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.74% | 85.00% |
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 | 11097363 |
| LOTUS | LTS0093805 |
| wikiData | Q105035183 |