2-(1H-indol-3-yl)-3,6-dimethoxy-5-[5-(3-methylbuta-1,3-dienyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | 370cb3e2-ef9a-4a49-89d5-4d85d4e9d7b7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[5-(3-methylbuta-1,3-dienyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC(=C)C=CC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)OC)C4=CNC5=CC=CC=C54)OC |
| SMILES (Isomeric) | CC(=C)C=CC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)OC)C4=CNC5=CC=CC=C54)OC |
| InChI | InChI=1S/C29H24N2O4/c1-16(2)9-10-17-11-12-23-19(13-17)21(15-31-23)25-27(33)28(34-3)24(26(32)29(25)35-4)20-14-30-22-8-6-5-7-18(20)22/h5-15,30-31H,1H2,2-4H3 |
| InChI Key | CTZVPYADWNUQLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H24N2O4 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[5-(3-methylbuta-1,3-dienyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/be176700-8748-11ee-8c18-e7d3eff53d67.jpg "2D Structure of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[5-(3-methylbuta-1,3-dienyl)-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 | - | 0.5990 | 59.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5595 | 55.95% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.8836 | 88.36% |
| P-glycoprotein substrate | - | 0.7538 | 75.38% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | + | 0.8600 | 86.00% |
| CYP2C9 inhibition | + | 0.6393 | 63.93% |
| CYP2C19 inhibition | + | 0.7049 | 70.49% |
| CYP2D6 inhibition | - | 0.7192 | 71.92% |
| CYP1A2 inhibition | + | 0.7269 | 72.69% |
| CYP2C8 inhibition | + | 0.5691 | 56.91% |
| CYP inhibitory promiscuity | + | 0.8931 | 89.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4150 | 41.50% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8108 | 81.08% |
| Skin irritation | - | 0.8428 | 84.28% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8477 | 84.77% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7956 | 79.56% |
| Acute Oral Toxicity (c) | III | 0.4735 | 47.35% |
| Estrogen receptor binding | + | 0.8537 | 85.37% |
| Androgen receptor binding | + | 0.8759 | 87.59% |
| Thyroid receptor binding | + | 0.7571 | 75.71% |
| Glucocorticoid receptor binding | + | 0.7915 | 79.15% |
| Aromatase binding | + | 0.5374 | 53.74% |
| PPAR gamma | + | 0.6824 | 68.24% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 | 99.29% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.24% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.12% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.95% | 86.33% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.39% | 98.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.07% | 96.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.42% | 81.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.97% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.77% | 98.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.26% | 92.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.65% | 92.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.12% | 91.71% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.71% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.69% | 96.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.36% | 80.96% |
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 | 177412 |
| LOTUS | LTS0175826 |
| wikiData | Q104166355 |