Paenidigyamycin A
| Internal ID | 917a58eb-c969-4d7a-9d71-4e56e294c1a2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2 |
| InChI Key | TUYDOZLOJGQRQJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H52N4+2 |
| Molecular Weight | 540.80 g/mol |
| Exact Mass | 540.41919768 g/mol |
| Topological Polar Surface Area (TPSA) | 17.60 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| CHEMBL5203100 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | - | 0.6272 | 62.72% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5883 | 58.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9942 | 99.42% |
| P-glycoprotein inhibitior | + | 0.8857 | 88.57% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8010 | 80.10% |
| CYP3A4 inhibition | - | 0.7743 | 77.43% |
| CYP2C9 inhibition | - | 0.7212 | 72.12% |
| CYP2C19 inhibition | + | 0.5723 | 57.23% |
| CYP2D6 inhibition | + | 0.5804 | 58.04% |
| CYP1A2 inhibition | - | 0.7709 | 77.09% |
| CYP2C8 inhibition | - | 0.8253 | 82.53% |
| CYP inhibitory promiscuity | + | 0.6647 | 66.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8697 | 86.97% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.8537 | 85.37% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9111 | 91.11% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9063 | 90.63% |
| Acute Oral Toxicity (c) | III | 0.5758 | 57.58% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.6389 | 63.89% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | + | 0.5281 | 52.81% |
| PPAR gamma | + | 0.7557 | 75.57% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.31% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.70% | 95.34% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.82% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.20% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.61% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.61% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.33% | 96.25% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.97% | 100.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.23% | 93.81% |
| CHEMBL3761 | Q9HCG7 | Beta-glucosidase | 80.86% | 99.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682879 |
| LOTUS | LTS0133500 |
| wikiData | Q105265112 |