Malformin B4
| Internal ID | c34269aa-1973-41a9-8765-f55826fa0fa4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-[(2R)-butan-2-yl]-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H39N5O5S2/c1-7-12(5)17-22(32)25-14-9-34-35-10-15(24-19(14)29)20(30)26-16(11(3)4)21(31)27-18(13(6)8-2)23(33)28-17/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t12-,13+,14+,15+,16-,17-,18+/m0/s1 |
| InChI Key | PIXYPRXKMCTYQV-RJBILPHGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H39N5O5S2 |
| Molecular Weight | 529.70 g/mol |
| Exact Mass | 529.23926171 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| NCGC00381451-01!(1S,4S,7R,10S,13S)-7,10-di(butan-2-yl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.8023 | 80.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4955 | 49.55% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6056 | 60.56% |
| P-glycoprotein inhibitior | + | 0.6117 | 61.17% |
| P-glycoprotein substrate | - | 0.5560 | 55.60% |
| CYP3A4 substrate | - | 0.6007 | 60.07% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.6249 | 62.49% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.6989 | 69.89% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | - | 0.7904 | 79.04% |
| CYP2C8 inhibition | - | 0.9522 | 95.22% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5598 | 55.98% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5542 | 55.42% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6284 | 62.84% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.7277 | 72.77% |
| Androgen receptor binding | + | 0.5341 | 53.41% |
| Thyroid receptor binding | + | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | + | 0.5932 | 59.32% |
| Aromatase binding | + | 0.6471 | 64.71% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8426 | 84.26% |
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 | 95.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.39% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.23% | 90.08% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.02% | 89.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.17% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.23% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.21% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.09% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.99% | 94.45% |
| CHEMBL1801 | P00747 | Plasminogen | 83.61% | 92.44% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.30% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.20% | 93.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.20% | 98.57% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.68% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.51% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 38350263 |
| LOTUS | LTS0062445 |
| wikiData | Q77513733 |