2,4-Dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol
| Internal ID | fb398758-c7ec-4acd-96c7-681cc356cafe |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,4-dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC(=CCC2=C(C(=CC(=C2)OC)OC)O)C)C |
| SMILES (Isomeric) | CC1CCC=C(C1(C)CCC(=CCC2=C(C(=CC(=C2)OC)OC)O)C)C |
| InChI | InChI=1S/C23H34O3/c1-16(12-13-23(4)17(2)8-7-9-18(23)3)10-11-19-14-20(25-5)15-21(26-6)22(19)24/h8,10,14-15,18,24H,7,9,11-13H2,1-6H3 |
| InChI Key | WFPNAXCDJWECFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2,4-Dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/24-dimethoxy-6-3-methyl-5-126-trimethylcyclohex-2-en-1-ylpent-2-enylphenol.jpg "2D Structure of 2,4-Dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8245 | 82.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | - | 0.4922 | 49.22% |
| P-glycoprotein substrate | - | 0.5112 | 51.12% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | + | 0.3833 | 38.33% |
| CYP3A4 inhibition | - | 0.7783 | 77.83% |
| CYP2C9 inhibition | - | 0.5627 | 56.27% |
| CYP2C19 inhibition | + | 0.6607 | 66.07% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.5322 | 53.22% |
| CYP2C8 inhibition | + | 0.7267 | 72.67% |
| CYP inhibitory promiscuity | - | 0.5710 | 57.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8314 | 83.14% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8326 | 83.26% |
| Skin irritation | - | 0.7345 | 73.45% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6691 | 66.91% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5522 | 55.22% |
| skin sensitisation | - | 0.6877 | 68.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8899 | 88.99% |
| Acute Oral Toxicity (c) | III | 0.6241 | 62.41% |
| Estrogen receptor binding | + | 0.7060 | 70.60% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | + | 0.8417 | 84.17% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | + | 0.7677 | 76.77% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.94% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.95% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.96% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.89% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.53% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.96% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.83% | 91.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.61% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 87.04% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.57% | 90.24% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.96% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.13% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051197 |
| LOTUS | LTS0241199 |
| wikiData | Q105304111 |