2-(1H-Indol-3-yl)-3,6-dimethoxy-5-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | 3e407a1b-9636-48ac-ac2b-a937e522ff05 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H26N2O4/c1-6-29(2,3)31-16-20(18-12-8-10-14-22(18)31)24-26(33)27(34-4)23(25(32)28(24)35-5)19-15-30-21-13-9-7-11-17(19)21/h6-16,30H,1H2,2-5H3 |
| InChI Key | XTJDISKSRDVMGY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H26N2O4 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| DTXSID80702939 |
| 2-(1H-Indol-3-yl)-3,6-dimethoxy-5-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
![2D Structure of 2-(1H-Indol-3-yl)-3,6-dimethoxy-5-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/030910f0-8645-11ee-b06b-fb57f40b077b.jpg "2D Structure of 2-(1H-Indol-3-yl)-3,6-dimethoxy-5-[1-(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 | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5673 | 56.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6478 | 64.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | + | 0.8440 | 84.40% |
| P-glycoprotein substrate | - | 0.6935 | 69.35% |
| CYP3A4 substrate | + | 0.6580 | 65.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | + | 0.8390 | 83.90% |
| CYP2C9 inhibition | + | 0.6054 | 60.54% |
| CYP2C19 inhibition | + | 0.5648 | 56.48% |
| CYP2D6 inhibition | - | 0.7661 | 76.61% |
| CYP1A2 inhibition | + | 0.6064 | 60.64% |
| CYP2C8 inhibition | - | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | + | 0.8105 | 81.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8545 | 85.45% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8841 | 88.41% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6342 | 63.42% |
| Acute Oral Toxicity (c) | III | 0.5474 | 54.74% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.7956 | 79.56% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.5493 | 54.93% |
| PPAR gamma | + | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.88% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.04% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.48% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.62% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.44% | 93.65% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.05% | 93.40% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.91% | 96.67% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.22% | 80.96% |
| CHEMBL240 | Q12809 | HERG | 85.32% | 89.76% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.30% | 92.97% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.72% | 80.78% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.10% | 96.39% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.90% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.24% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.68% | 81.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.36% | 95.71% |
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 | 53440954 |
| LOTUS | LTS0271262 |
| wikiData | Q82634973 |