Pepstatin C
| Internal ID | 27ed51d4-a578-4476-bb86-66beb4eac54c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (3S,4R)-3-hydroxy-4-[[(2R)-2-[[(3R,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H65N5O9/c1-18(2)12-13-28(43)39-31(21(7)8)35(49)40-32(22(9)10)34(48)38-24(14-19(3)4)26(41)16-29(44)36-23(11)33(47)37-25(15-20(5)6)27(42)17-30(45)46/h18-27,31-32,41-42H,12-17H2,1-11H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t23-,24+,25-,26-,27+,31-,32-/m1/s1 |
| InChI Key | JOKUGRFMJJOCQE-ONDCUHTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H65N5O9 |
| Molecular Weight | 699.90 g/mol |
| Exact Mass | 699.47822867 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6206 | 62.06% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 0.7117 | 71.17% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.6032 | 60.32% |
| P-glycoprotein inhibitior | - | 0.6336 | 63.36% |
| P-glycoprotein substrate | + | 0.6621 | 66.21% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | + | 0.6267 | 62.67% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.8277 | 82.77% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | - | 0.9276 | 92.76% |
| CYP inhibitory promiscuity | - | 0.9660 | 96.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.8505 | 85.05% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5482 | 54.82% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6754 | 67.54% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4940 | 49.40% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | + | 0.7652 | 76.52% |
| Androgen receptor binding | + | 0.5293 | 52.93% |
| Thyroid receptor binding | + | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.6701 | 67.01% |
| Aromatase binding | + | 0.6785 | 67.85% |
| PPAR gamma | - | 0.6851 | 68.51% |
| Honey bee toxicity | - | 0.9175 | 91.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.4571 | 45.71% |
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 | 99.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.11% | 90.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 97.34% | 97.06% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.83% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.68% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 94.48% | 97.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.44% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.77% | 95.68% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.88% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.52% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.66% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.08% | 96.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.91% | 96.85% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.97% | 97.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.45% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.16% | 99.35% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.30% | 97.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.17% | 100.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.98% | 97.29% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.82% | 94.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
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 | 139589195 |
| LOTUS | LTS0254166 |
| wikiData | Q105132392 |