Polanrazine F
| Internal ID | 38217848-6140-4f88-9972-c051f78d1126 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6R)-3,6-dihydroxy-3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19N3O4/c1-9(2)16(23)14(21)18-15(22,13(20)19-16)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,17,22-23H,7H2,1-2H3,(H,18,21)(H,19,20)/t15-,16-/m1/s1 |
| InChI Key | DVYYBRIFDKPPQO-HZPDHXFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19N3O4 |
| Molecular Weight | 317.34 g/mol |
| Exact Mass | 317.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| (3R,6R)-3,6-dihydroxy-3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione |
| RefChem:175019 |
| 394221-04-6 |
| SCHEMBL13967226 |
| CHEBI:218022 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8679 | 86.79% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.5633 | 56.33% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.6391 | 63.91% |
| P-glycoprotein inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein substrate | - | 0.7676 | 76.76% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.9275 | 92.75% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | - | 0.9064 | 90.64% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9810 | 98.10% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5559 | 55.59% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5203 | 52.03% |
| skin sensitisation | - | 0.8827 | 88.27% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6943 | 69.43% |
| Acute Oral Toxicity (c) | III | 0.5534 | 55.34% |
| Estrogen receptor binding | - | 0.6306 | 63.06% |
| Androgen receptor binding | - | 0.6306 | 63.06% |
| Thyroid receptor binding | + | 0.6183 | 61.83% |
| Glucocorticoid receptor binding | + | 0.5402 | 54.02% |
| Aromatase binding | + | 0.5638 | 56.38% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.8389 | 83.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6872 | 68.72% |
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 | 98.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.11% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.93% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.64% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.09% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.54% | 93.99% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.35% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.40% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.93% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.31% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.21% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.55% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.80% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.23% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10936024 |
| LOTUS | LTS0143532 |
| wikiData | Q104990437 |