2,5-dimethoxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | 1c47e93d-cecb-4c31-b910-cdfd94dc9a7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2,5-dimethoxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H34N2O4/c1-9-33(3,4)31-23(19-15-11-13-17-21(19)35-31)25-27(37)30(40-8)26(28(38)29(25)39-7)24-20-16-12-14-18-22(20)36-32(24)34(5,6)10-2/h9-18,35-36H,1-2H2,3-8H3 |
| InChI Key | WPGTVFRLUUSKCP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C34H34N2O4 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25185757 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2,5-dimethoxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/25-dimethoxy-36-bis2-2-methylbut-3-en-2-yl-1h-indol-3-ylcyclohexa-25-diene-14-dione.jpg "2D Structure of 2,5-dimethoxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7139 | 71.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6836 | 68.36% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9828 | 98.28% |
| P-glycoprotein inhibitior | + | 0.8320 | 83.20% |
| P-glycoprotein substrate | - | 0.8677 | 86.77% |
| CYP3A4 substrate | + | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | + | 0.7782 | 77.82% |
| CYP2C9 inhibition | + | 0.8072 | 80.72% |
| CYP2C19 inhibition | + | 0.8169 | 81.69% |
| CYP2D6 inhibition | - | 0.5495 | 54.95% |
| CYP1A2 inhibition | + | 0.7822 | 78.22% |
| CYP2C8 inhibition | + | 0.4811 | 48.11% |
| CYP inhibitory promiscuity | + | 0.9359 | 93.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.4058 | 40.58% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7625 | 76.25% |
| Skin irritation | - | 0.8309 | 83.09% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4104 | 41.04% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5524 | 55.24% |
| Acute Oral Toxicity (c) | III | 0.5182 | 51.82% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.7152 | 71.52% |
| Thyroid receptor binding | + | 0.7400 | 74.00% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | + | 0.5813 | 58.13% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.7528 | 75.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 97.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 88.43% | 81.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.31% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.83% | 93.99% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.59% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.16% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.98% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.16% | 98.75% |
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 | 101587905 |
| LOTUS | LTS0154133 |
| wikiData | Q105309895 |