1-methoxy-3-[(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxy-5-[(E)-2-phenylethenyl]benzene
| Internal ID | 7777cd2e-eb7d-4550-b81c-d989cfb08f2c |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 1-methoxy-3-[(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxy-5-[(E)-2-phenylethenyl]benzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O2/c1-19(2)25(14-12-20(3)13-15-25)27-24-17-22(16-23(18-24)26-4)11-10-21-8-6-5-7-9-21/h5-12,16-19H,13-15H2,1-4H3/b11-10+/t25-/m0/s1 |
| InChI Key | FHNNVZMWQSSCHB-VSFTXHECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O2 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1-methoxy-3-[(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxy-5-[(E)-2-phenylethenyl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/1-methoxy-3-1r-4-methyl-1-propan-2-ylcyclohex-3-en-1-yloxy-5-e-2-phenylethenylbenzene.jpg "2D Structure of 1-methoxy-3-[(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxy-5-[(E)-2-phenylethenyl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7431 | 74.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7350 | 73.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.8685 | 86.85% |
| P-glycoprotein substrate | - | 0.8338 | 83.38% |
| CYP3A4 substrate | + | 0.5254 | 52.54% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.6556 | 65.56% |
| CYP3A4 inhibition | - | 0.5984 | 59.84% |
| CYP2C9 inhibition | - | 0.6905 | 69.05% |
| CYP2C19 inhibition | + | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.6158 | 61.58% |
| CYP2C8 inhibition | + | 0.5103 | 51.03% |
| CYP inhibitory promiscuity | - | 0.6154 | 61.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6803 | 68.03% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.8578 | 85.78% |
| Skin irritation | - | 0.7359 | 73.59% |
| Skin corrosion | - | 0.9839 | 98.39% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9238 | 92.38% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5205 | 52.05% |
| skin sensitisation | - | 0.5974 | 59.74% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.7357 | 73.57% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.8319 | 83.19% |
| Thyroid receptor binding | + | 0.7780 | 77.80% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.7830 | 78.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.85% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.79% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.16% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.66% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.16% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.87% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 87.75% | 92.86% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.82% | 89.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.68% | 94.97% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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 | 163185284 |
| LOTUS | LTS0070722 |
| wikiData | Q104995365 |