Purpuramine J
| Internal ID | 952042a7-6a15-424a-81a2-61deace77675 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 3-[2,6-dibromo-4-[2-[[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine oxide |
| SMILES (Canonical) | C[N+](C)(CCCOC1=C(C=C(C=C1Br)CCNC(=O)C(=NO)CC2=CC(=C(C=C2)OC)Br)Br)[O-] |
| SMILES (Isomeric) | C[N+](C)(CCCOC1=C(C=C(C=C1Br)CCNC(=O)/C(=N\O)/CC2=CC(=C(C=C2)OC)Br)Br)[O-] |
| InChI | InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20- |
| InChI Key | FRLHXVVWMAEBOU-RRAHZORUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H28Br3N3O5 |
| Molecular Weight | 666.20 g/mol |
| Exact Mass | 664.95586 g/mol |
| Topological Polar Surface Area (TPSA) | 98.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| (2Z)-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(dimethylnitroryl)propoxy]phenyl}ethyl)-2-(hydroxyimino)propanamide |
| 3-[2,6-dibromo-4-[2-[[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine oxide |
| benzenepropanamide, 3-bromo-N-[2-[3,5-dibromo-4-[3-(dimethylnitroryl)propoxy]phenyl]ethyl]-alpha-(hydroxyimino)-4-methoxy-, (alphaZ)- |
| InChI=1/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6168 | 61.68% |
| Caco-2 | - | 0.7481 | 74.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5576 | 55.76% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8692 | 86.92% |
| P-glycoprotein inhibitior | + | 0.6419 | 64.19% |
| P-glycoprotein substrate | + | 0.6725 | 67.25% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.5088 | 50.88% |
| CYP2C9 inhibition | - | 0.7168 | 71.68% |
| CYP2C19 inhibition | - | 0.6227 | 62.27% |
| CYP2D6 inhibition | - | 0.7955 | 79.55% |
| CYP1A2 inhibition | - | 0.6700 | 67.00% |
| CYP2C8 inhibition | + | 0.8459 | 84.59% |
| CYP inhibitory promiscuity | - | 0.7783 | 77.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6311 | 63.11% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7220 | 72.20% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8124 | 81.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9259 | 92.59% |
| Acute Oral Toxicity (c) | III | 0.5928 | 59.28% |
| Estrogen receptor binding | + | 0.6872 | 68.72% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.6136 | 61.36% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5302 | 53.02% |
| Fish aquatic toxicity | + | 0.9382 | 93.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.78% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.31% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.20% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.74% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.16% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.88% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.19% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.39% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.14% | 94.01% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.07% | 96.90% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.05% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.08% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9579588 |
| LOTUS | LTS0011746 |
| wikiData | Q105000240 |