Penicibrocazine B
| Internal ID | f5c1b24f-c967-4d6b-9d98-4d51a4e0edb3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4R,5R,9S,11S,14S,15S)-5,15-dihydroxy-1-methylsulfanyl-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-16,18-diene-2,8,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2O5S/c1-27-19-8-9-3-2-4-13(23)15(9)21(19)17(25)11-7-10-12(22)5-6-14(24)16(10)20(11)18(19)26/h2-4,10-11,13-16,23-24H,5-8H2,1H3/t10-,11+,13+,14-,15+,16-,19-/m1/s1 |
| InChI Key | FKGFNDCDCVJKOJ-LOVZFBTJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H22N2O5S |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.12494298 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,4R,5R,9S,11S,14S,15S)-5,15-Dihydroxy-1-(methylsulphanyl)-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icosa-16,18-diene-2,8,12-trione |
| (1R,4R,5R,9S,11S,14S,15S)-5,15-Dihydroxy-1-(methylsulphanyl)-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-16,18-diene-2,8,12-trione |
| (1R,4R,5R,9S,11S,14S,15S)-5,15-dihydroxy-1-methylsulfanyl-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icosa-16,18-diene-2,8,12-trione |
| (1R,4R,5R,9S,11S,14S,15S)-5,15-dihydroxy-1-methylsulfanyl-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-16,18-diene-2,8,12-trione |
| RefChem:170830 |
| CHEMBL5276757 |
| CHEBI:201901 |
| (1R,4R,5R,9S,11S,14S,15S)-5,15-dihydroxy-1-methylsulanyl-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-16,18-diene-2,8,12-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9253 | 92.53% |
| Caco-2 | - | 0.6832 | 68.32% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein inhibitior | - | 0.7512 | 75.12% |
| P-glycoprotein substrate | - | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7933 | 79.33% |
| CYP2C8 inhibition | - | 0.5597 | 55.97% |
| CYP inhibitory promiscuity | - | 0.8180 | 81.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5111 | 51.11% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.7490 | 74.90% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7111 | 71.11% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6414 | 64.14% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | + | 0.5569 | 55.69% |
| Androgen receptor binding | + | 0.7023 | 70.23% |
| Thyroid receptor binding | - | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.5871 | 58.71% |
| Aromatase binding | - | 0.6236 | 62.36% |
| PPAR gamma | - | 0.5781 | 57.81% |
| Honey bee toxicity | - | 0.7259 | 72.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8191 | 81.91% |
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 | 96.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.82% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.77% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.15% | 98.46% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584385 |
| LOTUS | LTS0185404 |
| wikiData | Q103817143 |