Balgacyclamide B
| Internal ID | 3ef3a45e-633a-45a0-83d8-a09a908874f4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1S,4R,11R,14S,17S,20R)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11,20-dimethyl-17-propan-2-yl-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/C25H38N6O6S/c1-8-11(4)17-25-27-15(9-38-25)21(34)26-12(5)20(33)30-18(13(6)32)22(35)28-16(10(2)3)24-31-19(14(7)37-24)23(36)29-17/h9-14,16-19,32H,8H2,1-7H3,(H,26,34)(H,28,35)(H,29,36)(H,30,33)/t11-,12+,13+,14+,16-,17+,18-,19-/m0/s1 |
| InChI Key | XRULOHJFZLNAKT-VODSQIEYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H38N6O6S |
| Molecular Weight | 550.70 g/mol |
| Exact Mass | 550.25735413 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEMBL3120622 |
| DTXSID901319528 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6345 | 63.45% |
| Caco-2 | - | 0.8105 | 81.05% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4705 | 47.05% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7291 | 72.91% |
| P-glycoprotein inhibitior | + | 0.5904 | 59.04% |
| P-glycoprotein substrate | + | 0.6010 | 60.10% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.9069 | 90.69% |
| CYP2C9 inhibition | - | 0.7594 | 75.94% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.7043 | 70.43% |
| CYP2C8 inhibition | - | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | - | 0.9213 | 92.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7543 | 75.43% |
| Carcinogenicity (trinary) | Non-required | 0.6230 | 62.30% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6219 | 62.19% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7393 | 73.93% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.6768 | 67.68% |
| Androgen receptor binding | + | 0.6539 | 65.39% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.6036 | 60.36% |
| Aromatase binding | + | 0.5311 | 53.11% |
| PPAR gamma | + | 0.5608 | 56.08% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7557 | 75.57% |
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 | 96.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.45% | 89.34% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.90% | 98.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.74% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.22% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.77% | 93.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.56% | 98.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.94% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.99% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.93% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.34% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.90% | 95.56% |
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 | 76314390 |
| LOTUS | LTS0066714 |
| wikiData | Q77492481 |