1-(2,3,6-Tribromo-4,5-dihydroxybenzyl)-pyrrolidin-2-one
| Internal ID | 1f8fbe7c-352f-43c5-80ec-cb64ea9e889e |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidin-2-one |
| SMILES (Canonical) | C1CC(=O)N(C1)CC2=C(C(=C(C(=C2Br)Br)O)O)Br |
| SMILES (Isomeric) | C1CC(=O)N(C1)CC2=C(C(=C(C(=C2Br)Br)O)O)Br |
| InChI | InChI=1S/C11H10Br3NO3/c12-7-5(4-15-3-1-2-6(15)16)8(13)10(17)11(18)9(7)14/h17-18H,1-4H2 |
| InChI Key | VZZUKOXTBHFIKN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10Br3NO3 |
| Molecular Weight | 443.91 g/mol |
| Exact Mass | 442.81903 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 1-(2,3,6-tribromo-4,5-dihydroxybenzyl)-pyrrolidin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | + | 0.7418 | 74.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8563 | 85.63% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7683 | 76.83% |
| P-glycoprotein inhibitior | - | 0.9575 | 95.75% |
| P-glycoprotein substrate | - | 0.9351 | 93.51% |
| CYP3A4 substrate | - | 0.5616 | 56.16% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.7928 | 79.28% |
| CYP3A4 inhibition | - | 0.7647 | 76.47% |
| CYP2C9 inhibition | - | 0.6894 | 68.94% |
| CYP2C19 inhibition | - | 0.5672 | 56.72% |
| CYP2D6 inhibition | - | 0.7857 | 78.57% |
| CYP1A2 inhibition | + | 0.6603 | 66.03% |
| CYP2C8 inhibition | - | 0.9543 | 95.43% |
| CYP inhibitory promiscuity | - | 0.5311 | 53.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8432 | 84.32% |
| Carcinogenicity (trinary) | Non-required | 0.5024 | 50.24% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.7365 | 73.65% |
| Skin irritation | - | 0.7397 | 73.97% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7019 | 70.19% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.8211 | 82.11% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7995 | 79.95% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | - | 0.6589 | 65.89% |
| Androgen receptor binding | - | 0.5392 | 53.92% |
| Thyroid receptor binding | - | 0.7281 | 72.81% |
| Glucocorticoid receptor binding | + | 0.6679 | 66.79% |
| Aromatase binding | - | 0.7966 | 79.66% |
| PPAR gamma | + | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.9569 | 95.69% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6952 | 69.52% |
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 | 95.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.77% | 91.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.72% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.42% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.17% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.69% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.44% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16757395 |
| LOTUS | LTS0252521 |
| wikiData | Q105300076 |