Balgacyclamide C
| Internal ID | fa1127d0-1dc4-4d78-96a9-90072ff3548d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 17-benzyl-4-butan-2-yl-14-(1-hydroxyethyl)-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36N6O6S/c1-5-14(2)21-28-31-19(13-41-28)24(37)29-12-20(36)32-22(15(3)35)25(38)30-18(11-17-9-7-6-8-10-17)27-34-23(16(4)40-27)26(39)33-21/h6-10,13-16,18,21-23,35H,5,11-12H2,1-4H3,(H,29,37)(H,30,38)(H,32,36)(H,33,39) |
| InChI Key | QKBDCVSHWVPQHK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H36N6O6S |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.24170406 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| DTXSID001104384 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7804 | 78.04% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3962 | 39.62% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | + | 0.7352 | 73.52% |
| P-glycoprotein substrate | + | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.9263 | 92.63% |
| CYP2C9 inhibition | - | 0.8024 | 80.24% |
| CYP2C19 inhibition | - | 0.7939 | 79.39% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.7323 | 73.23% |
| CYP2C8 inhibition | + | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.9129 | 91.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4578 | 45.78% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.7378 | 73.78% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | - | 0.4875 | 48.75% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4895 | 48.95% |
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 | 98.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.55% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.22% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.18% | 95.93% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 90.85% | 87.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.99% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.08% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.97% | 94.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.56% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.55% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.77% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.74% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.12% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.86% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684898 |
| LOTUS | LTS0140084 |
| wikiData | Q104246366 |