2,5-Dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]benzene-1,4-diol
| Internal ID | 26d7ef34-969d-495e-b973-cab73896a046 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H36N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20,37-38H,1-2H2,3-8H3 |
| InChI Key | HSYCKNMCPZNYBK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H36N2O4 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.26750763 g/mol |
| Topological Polar Surface Area (TPSA) | 68.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 8.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2,5-Dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/25-dimethoxy-36-bis1-2-methylbut-3-en-2-ylindol-3-ylbenzene-14-diol.jpg "2D Structure of 2,5-Dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.7485 | 74.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5246 | 52.46% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | + | 0.7984 | 79.84% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.6036 | 60.36% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.6965 | 69.65% |
| CYP3A4 inhibition | + | 0.6610 | 66.10% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6704 | 67.04% |
| CYP2D6 inhibition | - | 0.6140 | 61.40% |
| CYP1A2 inhibition | + | 0.6402 | 64.02% |
| CYP2C8 inhibition | + | 0.5308 | 53.08% |
| CYP inhibitory promiscuity | + | 0.8747 | 87.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Danger | 0.4827 | 48.27% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7364 | 73.64% |
| Skin irritation | - | 0.8187 | 81.87% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8256 | 82.56% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.6867 | 68.67% |
| Thyroid receptor binding | + | 0.7880 | 78.80% |
| Glucocorticoid receptor binding | + | 0.7408 | 74.08% |
| Aromatase binding | + | 0.6798 | 67.98% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.59% | 93.65% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.07% | 94.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.65% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.05% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.59% | 94.08% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.65% | 91.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.83% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.96% | 94.97% |
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 | 163017257 |
| LOTUS | LTS0130036 |
| wikiData | Q105033327 |