12E-Bromoisorumbrin
| Internal ID | c26945fe-7a0b-4cf6-81f2-53a737e605cd |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2E,4E,6E,8E)-9-(3-bromo-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20BrNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3/b6-4+,7-5+,10-8+,14-9+ |
| InChI Key | KBQKGOONYFCSHH-NBWHIMRISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20BrNO3 |
| Molecular Weight | 402.30 g/mol |
| Exact Mass | 401.06266 g/mol |
| Topological Polar Surface Area (TPSA) | 51.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL389475 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5073 | 50.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4351 | 43.51% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | + | 0.7956 | 79.56% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.5730 | 57.30% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | + | 0.5252 | 52.52% |
| CYP2C9 inhibition | + | 0.5465 | 54.65% |
| CYP2C19 inhibition | + | 0.7481 | 74.81% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.8238 | 82.38% |
| CYP2C8 inhibition | + | 0.6371 | 63.71% |
| CYP inhibitory promiscuity | + | 0.8981 | 89.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8356 | 83.56% |
| Carcinogenicity (trinary) | Danger | 0.5534 | 55.34% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.8124 | 81.24% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9311 | 93.11% |
| Micronuclear | + | 0.6907 | 69.07% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9023 | 90.23% |
| Acute Oral Toxicity (c) | III | 0.4587 | 45.87% |
| Estrogen receptor binding | + | 0.9136 | 91.36% |
| Androgen receptor binding | + | 0.6154 | 61.54% |
| Thyroid receptor binding | + | 0.6883 | 68.83% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.8325 | 83.25% |
| PPAR gamma | + | 0.8000 | 80.00% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 | 95.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.93% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.45% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.56% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.13% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.10% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.74% | 93.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.19% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.51% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.13% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16216410 |
| LOTUS | LTS0074804 |
| wikiData | Q105138474 |