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Efrapeptin J

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 79605246-58be-4089-af63-a5c090695101
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-acetyl-N-[1-[2-[[1-[[1-[[1-[[3-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[1-[[1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxopropan-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) CC(C)CC(CN1CCC[N+]2=C1CCC2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C(C)(C)NC(=O)C5CCCCN5C(=O)C
SMILES (Isomeric) CC(C)CC(CN1CCC[N+]2=C1CCC2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C(C)(C)NC(=O)C5CCCCN5C(=O)C
InChI InChI=1S/C81H138N18O16/c1-48(2)43-53(47-96-39-30-38-95-37-29-34-61(95)96)85-69(110)76(11,12)89-64(105)55(45-50(5)6)86-62(103)51(7)84-68(109)75(9,10)90-66(107)57-32-25-28-42-99(57)74(115)81(21,22)94-71(112)78(15,16)88-60(102)46-83-59(101)35-36-82-63(104)54(44-49(3)4)87-70(111)77(13,14)93-72(113)79(17,18)91-67(108)58-33-24-27-41-98(58)73(114)80(19,20)92-65(106)56-31-23-26-40-97(56)52(8)100/h48-51,53-58H,23-47H2,1-22H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1
InChI Key FPZWWNKQAQRXAV-UHFFFAOYSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C81H139N18O16+
Molecular Weight 1621.10 g/mol
Exact Mass 1620.06164542 g/mol
Topological Polar Surface Area (TPSA) 446.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Efrapeptin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6892 68.92%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6215 62.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9439 94.39%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.8363 83.63%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 0.5996 59.96%
CYP2D6 substrate - 0.8376 83.76%
CYP3A4 inhibition - 0.8964 89.64%
CYP2C9 inhibition - 0.7158 71.58%
CYP2C19 inhibition - 0.7344 73.44%
CYP2D6 inhibition - 0.8566 85.66%
CYP1A2 inhibition - 0.8643 86.43%
CYP2C8 inhibition + 0.6490 64.90%
CYP inhibitory promiscuity - 0.9507 95.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6414 64.14%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9028 90.28%
Ames mutagenesis - 0.5108 51.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6543 65.43%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5175 51.75%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6004 60.04%
Acute Oral Toxicity (c) III 0.6068 60.68%
Estrogen receptor binding - 0.4843 48.43%
Androgen receptor binding + 0.7642 76.42%
Thyroid receptor binding + 0.7089 70.89%
Glucocorticoid receptor binding + 0.7835 78.35%
Aromatase binding + 0.7979 79.79%
PPAR gamma + 0.7673 76.73%
Honey bee toxicity - 0.7368 73.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.6859 68.59%

Targets

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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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.93% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 97.49% 98.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 96.47% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.52% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.31% 90.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.14% 96.31%
CHEMBL1914 P06276 Butyrylcholinesterase 93.98% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 93.73% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.61% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.11% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.89% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.83% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.48% 93.10%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.38% 93.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.33% 96.67%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.29% 94.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.56% 89.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.36% 97.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.82% 97.64%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.65% 97.21%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.60% 91.65%
CHEMBL2514 O95665 Neurotensin receptor 2 89.23% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 88.55% 94.05%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 87.93% 95.52%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.67% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.66% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.45% 92.12%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 86.10% 96.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.00% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.88% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.79% 95.17%
CHEMBL236 P41143 Delta opioid receptor 85.77% 99.35%
CHEMBL5028 O14672 ADAM10 85.76% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.60% 97.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.96% 90.24%
CHEMBL5255 O00206 Toll-like receptor 4 84.47% 92.50%
CHEMBL3837 P07711 Cathepsin L 84.30% 96.61%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 84.17% 99.77%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.80% 96.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.59% 83.10%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 83.39% 98.94%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.32% 96.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.18% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.09% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.97% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.97% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.37% 94.00%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 81.96% 93.90%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.90% 95.27%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.80% 97.56%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.67% 88.81%
CHEMBL4208 P20618 Proteasome component C5 81.66% 90.00%
CHEMBL2474 P53582 Methionine aminopeptidase 1 81.54% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.08% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.45% 93.03%
CHEMBL3018 Q9Y5Y6 Matriptase 80.42% 98.33%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.38% 83.14%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.34% 92.80%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.00% 96.90%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 74368875
LOTUS LTS0246996
wikiData Q104166668