6-(2,5-Dimethoxy-3-methylphenyl)-1-(2,4-dimethoxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl)-4-methylhex-4-en-2-one
| Internal ID | fee8f326-7c2e-42b4-b8fb-3196703152f3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 6-(2,5-dimethoxy-3-methylphenyl)-1-(2,4-dimethoxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl)-4-methylhex-4-en-2-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1OC)CC=C(C)CC(=O)CC2(CC3C(=CC(=CC2(C3(C)C)C)OC)OC)C)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1OC)CC=C(C)CC(=O)CC2(CC3C(=CC(=CC2(C3(C)C)C)OC)OC)C)OC |
| InChI | InChI=1S/C31H44O5/c1-20(11-12-22-15-24(33-7)14-21(2)28(22)36-10)13-23(32)17-30(5)19-26-27(35-9)16-25(34-8)18-31(30,6)29(26,3)4/h11,14-16,18,26H,12-13,17,19H2,1-10H3 |
| InChI Key | JYWWWDZLUBBYIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-(2,5-Dimethoxy-3-methylphenyl)-1-(2,4-dimethoxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl)-4-methylhex-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/80bca590-8379-11ee-b5e9-6125257dac33.jpg "2D Structure of 6-(2,5-Dimethoxy-3-methylphenyl)-1-(2,4-dimethoxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl)-4-methylhex-4-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5862 | 58.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9193 | 91.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9928 | 99.28% |
| P-glycoprotein inhibitior | + | 0.9057 | 90.57% |
| P-glycoprotein substrate | + | 0.5424 | 54.24% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.7694 | 76.94% |
| CYP3A4 inhibition | + | 0.5196 | 51.96% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6553 | 65.53% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | + | 0.5348 | 53.48% |
| CYP2C8 inhibition | + | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.5197 | 51.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8533 | 85.33% |
| Carcinogenicity (trinary) | Non-required | 0.6066 | 60.66% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8915 | 89.15% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8786 | 87.86% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.6576 | 65.76% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | III | 0.3884 | 38.84% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.7381 | 73.81% |
| Glucocorticoid receptor binding | + | 0.7566 | 75.66% |
| Aromatase binding | + | 0.7368 | 73.68% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.7895 | 78.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 98.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.06% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.35% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.55% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.92% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.95% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.33% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.26% | 91.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.57% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.70% | 85.30% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.68% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73801749 |
| LOTUS | LTS0036958 |
| wikiData | Q105137243 |