Rubrolide A
| Internal ID | 7434b72b-6620-4ad5-9d98-8a3f43360434 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | (5Z)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H8Br4O4/c18-10-1-7(2-11(19)16(10)23)3-14-9(6-15(22)25-14)8-4-12(20)17(24)13(21)5-8/h1-6,23-24H/b14-3- |
| InChI Key | RQFYDYMMVXKTBY-BNNQUZSASA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C17H8Br4O4 |
| Molecular Weight | 595.90 g/mol |
| Exact Mass | 595.71151 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL511842 |
| SCHEMBL12402314 |
| BDBM50064292 |
| NSC701303 |
| NSC-701303 |
| (5Z)-4-(3,5-dibromo-4-hydroxyphenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5502 | 55.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6398 | 63.98% |
| P-glycoprotein inhibitior | - | 0.8204 | 82.04% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | - | 0.5622 | 56.22% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.5312 | 53.12% |
| CYP2C9 inhibition | + | 0.8682 | 86.82% |
| CYP2C19 inhibition | + | 0.6163 | 61.63% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.5191 | 51.91% |
| CYP2C8 inhibition | - | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | + | 0.9270 | 92.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7602 | 76.02% |
| Carcinogenicity (trinary) | Danger | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | + | 0.8668 | 86.68% |
| Skin irritation | - | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6693 | 66.93% |
| Micronuclear | + | 0.8348 | 83.48% |
| Hepatotoxicity | + | 0.7513 | 75.13% |
| skin sensitisation | - | 0.6648 | 66.48% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8310 | 83.10% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.8504 | 85.04% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | + | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.6577 | 65.77% |
| PPAR gamma | + | 0.8744 | 87.44% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.25% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.57% | 83.57% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.44% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.48% | 93.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.24% | 83.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.14% | 89.34% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.68% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.27% | 80.96% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.80% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.40% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.07% | 93.40% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 80.84% | 83.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.33% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6055630 |
| LOTUS | LTS0238997 |
| wikiData | Q105243308 |