Plantaricin GZ1-27

Details

• Internal ID: 9e4dfe6f-9cd2-46f1-9500-c105eb75a5d4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• InChI: InChI=1S/C42H65N13O14/c1-21(2)33(43)39(65)51-26(19-56)36(62)47-18-31(59)53-11-5-9-28(53)38(64)49-22(3)35(61)46-17-32(60)54-12-7-10-29(54)41(67)55-13-6-8-27(55)37(63)45-16-30(58)52-34(23(4)57)40(66)50-25(42(68)69)14-24-15-44-20-48-24/h15,20-23,25-29,33-34,56-57H,5-14,16-19,43H2,1-4H3,(H,44,48)(H,45,63)(H,46,61)(H,47,62)(H,49,64)(H,50,66)(H,51,65)(H,52,58)(H,68,69)/t22-,23+,25-,26-,27-,28-,29-,33-,34-/m0/s1
• InChI Key: JXGOUEQUGLLMQA-XXKMKNTMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₅N₁₃O₁₄
• Molecular Weight: 976.00 g/mol
• Exact Mass: 975.47739380 g/mol
• Topological Polar Surface Area (TPSA): 397.00 Ų
• XlogP: -6.80
• Atomic LogP (AlogP): -6.33
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 23

Synonyms

• (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• (2S)-2-(((2S,3R)-2-((2-(((2S)-1-((2S)-1-(2-(((2S)-2-(((2S)-1-(2-(((2S)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-3-hydroxypropanoyl)amino)acetyl)pyrrolidine-2-carbonyl)amino)propanoyl)amino)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)amino)acetyl)amino)-3-hydroxybutanoyl)amino)-3-(1H-imidazol-5-yl)propanoic acid
• RefChem:174740
• (2S)-2-(((2S,3R)-2-((2-((((2S)-1-((2S)-1-(2-(((2S)-2-((((2S)-1-(2-(((2S)-2-(((2S)-2-amino-1-hydroxy-3-methylbutylidene)amino)-1,3-dihydroxypropylidene)amino)acetyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxypropylidene)amino)acetyl)pyrrolidine-2-carbonyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxyethylidene)amino)-1,3-dihydroxybutylidene)amino)-3-(1H-imidazol-5-yl)propanoate
• (2S)-2-{[(2S,3R)-2-{[2-({[(2S)-1-[(2S)-1-(2-{[(2S)-2-({[(2S)-1-(2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxypropylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}acetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene]amino}-3-(1H-imidazol-5-yl)propanoate
• SCHEMBL30353039
• CHEBI:216835

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5785	57.85%
Caco-2	-	0.8612	86.12%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5002	50.02%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.7861	78.61%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8620	86.20%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	+	0.7738	77.38%
CYP3A4 substrate	+	0.6923	69.23%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.7329	73.29%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.8159	81.59%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.8871	88.71%
CYP2C8 inhibition	+	0.5960	59.60%
CYP inhibitory promiscuity	-	0.9253	92.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.7920	79.20%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3632	36.32%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.8871	88.71%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7994	79.94%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.7148	71.48%
Thyroid receptor binding	+	0.5312	53.12%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6862	68.62%
PPAR gamma	+	0.6963	69.63%
Honey bee toxicity	-	0.7967	79.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.7504	75.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.75%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.19%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.71%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.85%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	94.09%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	93.94%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.23%	88.42%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.00%	93.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.90%	98.24%
CHEMBL4208	P20618	Proteasome component C5	92.72%	90.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.00%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.11%	97.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.96%	93.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.13%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.27%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.20%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.87%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	87.48%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.30%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	87.06%	98.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.01%	94.66%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.67%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.23%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.83%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	85.75%	98.59%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.26%	94.00%
CHEMBL5028	O14672	ADAM10	85.24%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	84.93%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.45%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.32%	100.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.77%	94.55%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.75%	88.56%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.81%	96.03%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.51%	91.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.41%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.08%	96.90%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.93%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.40%	91.96%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.91%	92.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.86%	99.17%
CHEMBL249	P25103	Neurokinin 1 receptor	80.11%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684209
• LOTUS: LTS0049617
• wikiData: Q105136563