Petromurin B
| Internal ID | 8135e128-895e-4928-b78d-4970a83290dd |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-6-(3-methylbut-2-enyl)-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32N2O4/c1-18(2)11-12-19-13-14-21-23(17-33-25(21)15-19)27-30(36-5)28(34-3)26(29(35-4)31(27)37-6)22-16-32-24-10-8-7-9-20(22)24/h7-11,13-17,32-33H,12H2,1-6H3 |
| InChI Key | KOZJKWUVTWWEQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H32N2O4 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 68.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-6-(3-methylbut-2-enyl)-1H-indole |
| 3-(4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl)-6-(3-methylbut-2-enyl)-1H-indole |
| RefChem:172142 |
| 194608-28-1 |
| CHEBI:198291 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5699 | 56.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5074 | 50.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9777 | 97.77% |
| P-glycoprotein inhibitior | + | 0.9262 | 92.62% |
| P-glycoprotein substrate | - | 0.5840 | 58.40% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | + | 0.4366 | 43.66% |
| CYP3A4 inhibition | + | 0.8559 | 85.59% |
| CYP2C9 inhibition | + | 0.7704 | 77.04% |
| CYP2C19 inhibition | + | 0.8595 | 85.95% |
| CYP2D6 inhibition | + | 0.5249 | 52.49% |
| CYP1A2 inhibition | + | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.6844 | 68.44% |
| CYP inhibitory promiscuity | + | 0.9879 | 98.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9608 | 96.08% |
| Carcinogenicity (trinary) | Non-required | 0.4502 | 45.02% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8520 | 85.20% |
| Skin irritation | - | 0.8262 | 82.62% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8865 | 88.65% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9054 | 90.54% |
| Acute Oral Toxicity (c) | III | 0.5526 | 55.26% |
| Estrogen receptor binding | + | 0.8905 | 89.05% |
| Androgen receptor binding | + | 0.7500 | 75.00% |
| Thyroid receptor binding | + | 0.8086 | 80.86% |
| Glucocorticoid receptor binding | + | 0.8378 | 83.78% |
| Aromatase binding | + | 0.6942 | 69.42% |
| PPAR gamma | + | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.05% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.40% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.60% | 96.95% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.27% | 81.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.18% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.90% | 89.44% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.39% | 92.68% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.03% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.66% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.65% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.85% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.59% | 90.24% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.88% | 92.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.69% | 85.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.30% | 94.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.19% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102091811 |
| LOTUS | LTS0260506 |
| wikiData | Q75059150 |