Purealidine B
| Internal ID | 5d467d55-419b-464f-a7f1-0208ea462dee |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-[3,5-dibromo-4-[3-[[(6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-trimethylazanium |
| SMILES (Canonical) | C[N+](C)(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br |
| SMILES (Isomeric) | C[N+](C)(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C([C@H]3O)Br)OC)Br)Br |
| InChI | InChI=1S/C24H29Br4N3O5/c1-31(2,3)8-6-14-10-15(25)20(16(26)11-14)35-9-5-7-29-23(33)18-13-24(36-30-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3/p+1/t22-,24?/m1/s1 |
| InChI Key | VEDYDCILGPEVAY-LETIRJCYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30Br4N3O5+ |
| Molecular Weight | 760.10 g/mol |
| Exact Mass | 759.88780 g/mol |
| Topological Polar Surface Area (TPSA) | 89.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| PUREALIDINE B |
| DTXSID10930162 |
| 2-[3,5-Dibromo-4-(3-{[(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl)(hydroxy)methylidene]amino}propoxy)phenyl]-N,N,N-trimethylethan-1-aminium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8894 | 88.94% |
| Caco-2 | - | 0.7700 | 77.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein inhibitior | + | 0.6340 | 63.40% |
| P-glycoprotein substrate | + | 0.7401 | 74.01% |
| CYP3A4 substrate | + | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7808 | 78.08% |
| CYP3A4 inhibition | - | 0.6979 | 69.79% |
| CYP2C9 inhibition | - | 0.7258 | 72.58% |
| CYP2C19 inhibition | - | 0.6599 | 65.99% |
| CYP2D6 inhibition | - | 0.8198 | 81.98% |
| CYP1A2 inhibition | - | 0.7864 | 78.64% |
| CYP2C8 inhibition | + | 0.7281 | 72.81% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Non-required | 0.4932 | 49.32% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9146 | 91.46% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8256 | 82.56% |
| Acute Oral Toxicity (c) | III | 0.5850 | 58.50% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.6730 | 67.30% |
| Thyroid receptor binding | + | 0.5996 | 59.96% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | + | 0.6609 | 66.09% |
| PPAR gamma | + | 0.6824 | 68.24% |
| Honey bee toxicity | - | 0.8346 | 83.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.10% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.94% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.63% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 93.44% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.40% | 95.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.22% | 91.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.91% | 89.67% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.56% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.45% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.35% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.40% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.24% | 96.77% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.13% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.52% | 85.49% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.52% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 178506 |
| LOTUS | LTS0185947 |
| wikiData | Q82905389 |