3-Chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one
| Internal ID | c5307db0-6239-48c5-8ffd-91edfeb4c9ef |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 3-chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one |
| SMILES (Canonical) | C1=C(C=C(C(=C1Br)O)Br)CC2(C(=C(C(=O)O2)Cl)C3=CC(=C(C(=C3)Br)O)Br)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1Br)O)Br)CC2(C(=C(C(=O)O2)Cl)C3=CC(=C(C(=C3)Br)O)Br)O |
| InChI | InChI=1S/C17H9Br4ClO5/c18-8-1-6(2-9(19)14(8)23)5-17(26)12(13(22)16(25)27-17)7-3-10(20)15(24)11(21)4-7/h1-4,23-24,26H,5H2 |
| InChI Key | AVDXVPCOSKPWKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H9Br4ClO5 |
| Molecular Weight | 648.30 g/mol |
| Exact Mass | 647.68310 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-Chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9c6a7630-85b0-11ee-9f8c-c7273cb952a7.jpg "2D Structure of 3-Chloro-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-5-hydroxyfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.5556 | 55.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | + | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6310 | 63.10% |
| P-glycoprotein inhibitior | - | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | + | 0.5473 | 54.73% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.6372 | 63.72% |
| CYP2C9 inhibition | + | 0.6026 | 60.26% |
| CYP2C19 inhibition | - | 0.5957 | 59.57% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7669 | 76.69% |
| CYP2C8 inhibition | + | 0.5110 | 51.10% |
| CYP inhibitory promiscuity | + | 0.8365 | 83.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7481 | 74.81% |
| Carcinogenicity (trinary) | Danger | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | + | 0.5703 | 57.03% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5704 | 57.04% |
| Micronuclear | + | 0.7366 | 73.66% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.6580 | 65.80% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6455 | 64.55% |
| Acute Oral Toxicity (c) | III | 0.5619 | 56.19% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.7181 | 71.81% |
| Thyroid receptor binding | + | 0.6917 | 69.17% |
| Glucocorticoid receptor binding | + | 0.7251 | 72.51% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | + | 0.8543 | 85.43% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 99.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.41% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.54% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.57% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.99% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.56% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.41% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.55% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.04% | 96.61% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.14% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427099 |
| LOTUS | LTS0212880 |
| wikiData | Q104919390 |