Efrapeptin F
| Internal ID | 965c00de-9a01-47a5-9f4b-307a4d0ce824 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-1-acetyl-N-[1-[(2S)-2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H140N18O16/c1-23-82(22,73(114)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97)93-65(106)56(46-51(6)7)87-63(104)52(8)85-69(110)76(10,11)90-67(108)58-33-26-29-43-100(58)75(116)81(20,21)95-71(112)78(14,15)89-61(103)47-84-60(102)36-37-83-64(105)55(45-50(4)5)88-70(111)77(12,13)94-72(113)79(16,17)91-68(109)59-34-25-28-42-99(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p+1/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1 |
| InChI Key | HAOHIZZZBGXUNW-TYMATEDWSA-O |
| Popularity | 8 references in papers |
| Molecular Formula | C82H141N18O16+ |
| Molecular Weight | 1635.10 g/mol |
| Exact Mass | 1634.07729548 g/mol |
| Topological Polar Surface Area (TPSA) | 445.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 38 |
| 131353-66-7 |
| DTXSID30157011 |
| RefChem:136343 |
| DTXCID0079502 |
| (2S)-1-acetyl-N-(1-((2S)-2-((1-((1-(((2S)-1-((3-((2-((1-((1-((2S)-2-((1-(((2S)-1-(((2S)-1-(((2S)-1-(((2S)-1-(2,3,4,6,7,8-hexahydropyrrolo(1,2-a)pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl)amino)-2-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-oxoethyl)amino)-3-oxopropyl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-2-methyl-1-oxopropan-2-yl)piperidine-2-carboxamide |
| Efrapeptin D, 12-L-alanine |
| orb1738489 |
| CHEMBL4854362 |
| CHEBI:222644 |
| GLXC-23001 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8016 | 80.16% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6376 | 63.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9447 | 94.47% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8370 | 83.70% |
| CYP3A4 substrate | + | 0.7385 | 73.85% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.7100 | 71.00% |
| CYP2C19 inhibition | - | 0.7304 | 73.04% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | + | 0.7100 | 71.00% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.5392 | 53.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6592 | 65.92% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | - | 0.4838 | 48.38% |
| Androgen receptor binding | + | 0.7674 | 76.74% |
| Thyroid receptor binding | + | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | + | 0.7844 | 78.44% |
| Aromatase binding | + | 0.8033 | 80.33% |
| PPAR gamma | + | 0.7712 | 77.12% |
| Honey bee toxicity | - | 0.7269 | 72.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7585 | 75.85% |
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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.99% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.82% | 98.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.32% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.43% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.39% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.39% | 96.31% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.17% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.21% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.51% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.41% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.29% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.61% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.98% | 93.10% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.21% | 93.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.09% | 99.35% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.91% | 94.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.87% | 97.64% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.62% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.19% | 89.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.08% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.88% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.61% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.41% | 94.45% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 89.11% | 94.05% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 88.54% | 99.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.77% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.60% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.46% | 97.50% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.31% | 88.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.13% | 90.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.73% | 94.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.20% | 91.65% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.83% | 95.52% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.47% | 92.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.28% | 90.24% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.86% | 96.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.45% | 98.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.08% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.73% | 95.27% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.72% | 96.28% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.40% | 97.29% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.35% | 97.09% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 82.00% | 93.90% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.65% | 96.90% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.56% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.36% | 93.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.30% | 83.10% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.97% | 97.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.86% | 83.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.76% | 97.21% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.50% | 97.43% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 3081780 |
| LOTUS | LTS0052461 |
| wikiData | Q65770627 |