5-methyl-4-[(6S)-4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl]benzene-1,3-diol
| Internal ID | a299f9ee-9705-4cd6-858b-b2870147a73c |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-methyl-4-[(6S)-4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl]benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO2/c1-10(2)17-6-5-11(3)7-14(17)16-12(4)8-13(18)9-15(16)19/h7-10,14,18-19H,5-6H2,1-4H3/t14-/m0/s1 |
| InChI Key | GHFGFXOHQSQRKU-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO2 |
| Molecular Weight | 261.36 g/mol |
| Exact Mass | 261.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-methyl-4-[(6S)-4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl]benzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5-methyl-4-6s-4-methyl-1-propan-2-yl-36-dihydro-2h-pyridin-6-ylbenzene-13-diol.jpg "2D Structure of 5-methyl-4-[(6S)-4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl]benzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9601 | 96.01% |
| Caco-2 | + | 0.9166 | 91.66% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8402 | 84.02% |
| P-glycoprotein inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein substrate | - | 0.7353 | 73.53% |
| CYP3A4 substrate | - | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | + | 0.6802 | 68.02% |
| CYP3A4 inhibition | - | 0.7818 | 78.18% |
| CYP2C9 inhibition | - | 0.6605 | 66.05% |
| CYP2C19 inhibition | - | 0.5435 | 54.35% |
| CYP2D6 inhibition | - | 0.5291 | 52.91% |
| CYP1A2 inhibition | + | 0.7513 | 75.13% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | + | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9410 | 94.10% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.6296 | 62.96% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.8574 | 85.74% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4870 | 48.70% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7833 | 78.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8386 | 83.86% |
| Acute Oral Toxicity (c) | III | 0.6915 | 69.15% |
| Estrogen receptor binding | + | 0.5895 | 58.95% |
| Androgen receptor binding | + | 0.5968 | 59.68% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.6832 | 68.32% |
| Aromatase binding | - | 0.5095 | 50.95% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8660 | 86.60% |
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 | 93.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.91% | 93.40% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.68% | 95.34% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.37% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.14% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.05% | 96.38% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.03% | 96.76% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.42% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.88% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.37% | 93.65% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.35% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.89% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.52% | 83.82% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.15% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104118 |
| LOTUS | LTS0215707 |
| wikiData | Q105008484 |