Efrapeptin C

Details

• Internal ID: f17e69b5-1d3b-42b4-acc1-d704e80cda81
• 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-[[2-[[(2S)-1-[[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-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]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
• InChI: InChI=1S/C80H136N18O16/c1-48(2)42-52(47-95-38-29-37-94-36-28-33-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-31-24-27-41-98(56)73(114)80(20,21)93-70(111)77(14,15)87-60(102)46-82-58(100)34-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-71(112)78(16,17)90-66(107)57-32-23-26-40-97(57)72(113)79(18,19)91-64(105)55-30-22-25-39-96(55)51(7)99/h48-50,52-57H,22-47H2,1-21H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57-/m0/s1
• InChI Key: ZEIDGDATYOVOMM-VICXIOLRSA-O
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₃₇N₁₈O₁₆+
• Molecular Weight: 1607.10 g/mol
• Exact Mass: 1606.04599535 g/mol
• Topological Polar Surface Area (TPSA): 445.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6892	68.92%
Caco-2	-	0.8567	85.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6215	62.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8462	84.62%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9473	94.73%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8340	83.40%
CYP3A4 substrate	+	0.7312	73.12%
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	+	0.6558	65.58%
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	-	0.5408	54.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.6468	64.68%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5075	50.75%
skin sensitisation	-	0.8479	84.79%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.6068	60.68%
Estrogen receptor binding	-	0.4752	47.52%
Androgen receptor binding	+	0.7668	76.68%
Thyroid receptor binding	+	0.7045	70.45%
Glucocorticoid receptor binding	+	0.7821	78.21%
Aromatase binding	+	0.7968	79.68%
PPAR gamma	+	0.7657	76.57%
Honey bee toxicity	-	0.7564	75.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.6859	68.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	98.42%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.20%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	96.88%	98.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.97%	98.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.30%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.63%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	94.35%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.66%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.57%	93.56%
CHEMBL4208	P20618	Proteasome component C5	92.88%	90.00%
CHEMBL220	P22303	Acetylcholinesterase	92.53%	94.45%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	92.31%	94.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.48%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.59%	93.10%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.51%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.37%	96.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.23%	91.65%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.14%	83.10%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	90.04%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.60%	97.25%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.08%	93.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.07%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.59%	89.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.23%	96.28%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.22%	90.93%
CHEMBL5255	O00206	Toll-like receptor 4	87.05%	92.50%
CHEMBL3837	P07711	Cathepsin L	86.42%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.25%	90.08%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	86.25%	95.52%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.08%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.95%	99.17%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.76%	96.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.68%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.66%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	85.35%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.22%	97.23%
CHEMBL5028	O14672	ADAM10	85.18%	97.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	85.18%	83.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.28%	97.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.19%	94.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.16%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.47%	97.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.00%	98.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.57%	93.03%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.44%	94.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.59%	97.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.53%	96.47%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.48%	93.04%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.20%	95.27%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.07%	89.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.02%	92.50%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.62%	96.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.61%	96.90%
CHEMBL236	P41143	Delta opioid receptor	80.14%	99.35%
CHEMBL2535	P11166	Glucose transporter	80.09%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11320891
• LOTUS: LTS0193346
• wikiData: Q105373281