1-[2-[(6S)-6-hydroxy-2-methylcyclohexen-1-yl]oxy-5-methoxyphenyl]ethanone
| Internal ID | 41fe526e-1b8b-4ad6-aee9-49d1da872505 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2-[(6S)-6-hydroxy-2-methylcyclohexen-1-yl]oxy-5-methoxyphenyl]ethanone |
| SMILES (Canonical) | CC1=C(C(CCC1)O)OC2=C(C=C(C=C2)OC)C(=O)C |
| SMILES (Isomeric) | CC1=C([C@H](CCC1)O)OC2=C(C=C(C=C2)OC)C(=O)C |
| InChI | InChI=1S/C16H20O4/c1-10-5-4-6-14(18)16(10)20-15-8-7-12(19-3)9-13(15)11(2)17/h7-9,14,18H,4-6H2,1-3H3/t14-/m0/s1 |
| InChI Key | WPMGKQSADZRFIX-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O4 |
| Molecular Weight | 276.33 g/mol |
| Exact Mass | 276.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[2-[(6S)-6-hydroxy-2-methylcyclohexen-1-yl]oxy-5-methoxyphenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-6s-6-hydroxy-2-methylcyclohexen-1-yloxy-5-methoxyphenylethanone.jpg "2D Structure of 1-[2-[(6S)-6-hydroxy-2-methylcyclohexen-1-yl]oxy-5-methoxyphenyl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8714 | 87.14% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6106 | 61.06% |
| P-glycoprotein inhibitior | - | 0.8989 | 89.89% |
| P-glycoprotein substrate | - | 0.7451 | 74.51% |
| CYP3A4 substrate | + | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7018 | 70.18% |
| CYP3A4 inhibition | - | 0.8233 | 82.33% |
| CYP2C9 inhibition | - | 0.8118 | 81.18% |
| CYP2C19 inhibition | + | 0.6492 | 64.92% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | + | 0.7305 | 73.05% |
| CYP2C8 inhibition | + | 0.5723 | 57.23% |
| CYP inhibitory promiscuity | - | 0.7897 | 78.97% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8271 | 82.71% |
| Carcinogenicity (trinary) | Non-required | 0.6846 | 68.46% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.6303 | 63.03% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7597 | 75.97% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6381 | 63.81% |
| Acute Oral Toxicity (c) | III | 0.4262 | 42.62% |
| Estrogen receptor binding | - | 0.5075 | 50.75% |
| Androgen receptor binding | - | 0.5619 | 56.19% |
| Thyroid receptor binding | - | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | + | 0.6856 | 68.56% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 96.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.86% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.61% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.33% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.07% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.60% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.19% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.86% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.80% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.19% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.40% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.32% | 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 | 163077595 |
| LOTUS | LTS0029914 |
| wikiData | Q105310031 |