2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]benzene-1,4-diol
| Internal ID | 70cf954e-6d03-48bc-9c8f-72b0dc29ab5b |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28N2O4/c1-6-29(2,3)28-21(17-12-8-10-14-20(17)31-28)23-25(33)26(34-4)22(24(32)27(23)35-5)18-15-30-19-13-9-7-11-16(18)19/h6-15,30-33H,1H2,2-5H3 |
| InChI Key | HIRLADSSWYUOLT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H28N2O4 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 90.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1h-indol-3-yl-36-dimethoxy-5-2-2-methylbut-3-en-2-yl-1h-indol-3-ylbenzene-14-diol.jpg "2D Structure of 2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6943 | 69.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5923 | 59.23% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8075 | 80.75% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | + | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.6962 | 69.62% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.6686 | 66.86% |
| CYP3A4 inhibition | + | 0.7819 | 78.19% |
| CYP2C9 inhibition | + | 0.6860 | 68.60% |
| CYP2C19 inhibition | + | 0.8009 | 80.09% |
| CYP2D6 inhibition | - | 0.5616 | 56.16% |
| CYP1A2 inhibition | + | 0.7163 | 71.63% |
| CYP2C8 inhibition | + | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | + | 0.9322 | 93.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Danger | 0.4437 | 44.37% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.4810 | 48.10% |
| Skin irritation | - | 0.8312 | 83.12% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7237 | 72.37% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8799 | 87.99% |
| Acute Oral Toxicity (c) | III | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.6530 | 65.30% |
| Thyroid receptor binding | + | 0.8238 | 82.38% |
| Glucocorticoid receptor binding | + | 0.7984 | 79.84% |
| Aromatase binding | + | 0.7100 | 71.00% |
| PPAR gamma | + | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.8275 | 82.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 | 99.08% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.89% | 91.49% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 97.47% | 98.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 93.96% | 81.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.01% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.18% | 93.99% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.67% | 80.78% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.10% | 94.08% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.69% | 80.96% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.99% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.84% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.60% | 85.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.31% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.15% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.38% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.01% | 89.44% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.45% | 88.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.36% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.12% | 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 | 162946520 |
| LOTUS | LTS0014959 |
| wikiData | Q105028977 |