3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-7-(3-methylbut-2-enyl)-1H-indole
| Internal ID | 71d67157-b9c9-48c6-9c76-3b1e268c6bcb |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-7-(3-methylbut-2-enyl)-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32N2O4/c1-18(2)14-15-19-10-9-12-21-23(17-33-27(19)21)26-30(36-5)28(34-3)25(29(35-4)31(26)37-6)22-16-32-24-13-8-7-11-20(22)24/h7-14,16-17,32-33H,15H2,1-6H3 |
| InChI Key | VEHGQGLRBNMMDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H32N2O4 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 68.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-7-(3-methylbut-2-enyl)-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-1h-indol-3-yl-2356-tetramethoxyphenyl-7-3-methylbut-2-enyl-1h-indole.jpg "2D Structure of 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-7-(3-methylbut-2-enyl)-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5134 | 51.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4790 | 47.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein substrate | - | 0.6231 | 62.31% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | + | 0.4366 | 43.66% |
| CYP3A4 inhibition | + | 0.8556 | 85.56% |
| CYP2C9 inhibition | + | 0.7982 | 79.82% |
| CYP2C19 inhibition | + | 0.8884 | 88.84% |
| CYP2D6 inhibition | + | 0.5999 | 59.99% |
| CYP1A2 inhibition | + | 0.8836 | 88.36% |
| CYP2C8 inhibition | + | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | + | 0.9785 | 97.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4887 | 48.87% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7970 | 79.70% |
| Skin irritation | - | 0.8265 | 82.65% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9156 | 91.56% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.9017 | 90.17% |
| Androgen receptor binding | + | 0.5218 | 52.18% |
| Thyroid receptor binding | + | 0.8257 | 82.57% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.6722 | 67.22% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.96% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.93% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.15% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.90% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.14% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 84.11% | 89.76% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.14% | 81.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.10% | 89.44% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.85% | 91.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.49% | 96.39% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.04% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.69% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.21% | 98.59% |
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 | 163032723 |
| LOTUS | LTS0264276 |
| wikiData | Q105284596 |