4-(4-hydroxy-3-methylbut-2-enyl)-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol
| Internal ID | 4707e000-b68c-4fda-ad5d-dc9a56ac393e |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 4-(4-hydroxy-3-methylbut-2-enyl)-2,5-bis(1H-indol-3-yl)-3,6-dimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28N2O4/c1-17(16-32)12-13-20-25(21-14-30-23-10-6-4-8-18(21)23)29(35-3)27(33)26(28(20)34-2)22-15-31-24-11-7-5-9-19(22)24/h4-12,14-15,30-33H,13,16H2,1-3H3 |
| InChI Key | WFEYRYIESDXIIL-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 | 5.70 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.5998 | 59.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4660 | 46.60% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7716 | 77.16% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein substrate | - | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6109 | 61.09% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | + | 0.3797 | 37.97% |
| CYP3A4 inhibition | + | 0.7926 | 79.26% |
| CYP2C9 inhibition | + | 0.5611 | 56.11% |
| CYP2C19 inhibition | + | 0.6141 | 61.41% |
| CYP2D6 inhibition | - | 0.7425 | 74.25% |
| CYP1A2 inhibition | + | 0.7842 | 78.42% |
| CYP2C8 inhibition | + | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | + | 0.9178 | 91.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9408 | 94.08% |
| Carcinogenicity (trinary) | Non-required | 0.5495 | 54.95% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8364 | 83.64% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8660 | 86.60% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9172 | 91.72% |
| Acute Oral Toxicity (c) | III | 0.5752 | 57.52% |
| Estrogen receptor binding | + | 0.8634 | 86.34% |
| Androgen receptor binding | + | 0.6222 | 62.22% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.8076 | 80.76% |
| Aromatase binding | + | 0.7697 | 76.97% |
| PPAR gamma | + | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9773 | 97.73% |
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 | 99.42% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.88% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.35% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.47% | 98.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.99% | 94.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.28% | 89.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.09% | 85.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.85% | 93.99% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.42% | 94.08% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 82.56% | 94.70% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.22% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.54% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.29% | 88.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.71% | 96.39% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.22% | 81.14% |
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 | 73086642 |
| LOTUS | LTS0245134 |
| wikiData | Q104200164 |