Plantaricin A

Details

• Internal ID: 4633d38d-482b-4650-be5e-57518633af06
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[2-[[1-[[3-hydroxy-1-[[1-[(3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pentanediamide
• InChI: InChI=1S/C46H75N11O14S/c1-9-24(4)34(21-58)55-39(64)26(6)51-46(71)38(27(7)60)57-40(65)25(5)50-37(63)20-49-42(67)32(16-17-72-8)53-43(68)31(14-15-36(48)62)52-44(69)33(18-23(2)3)54-45(70)35(22-59)56-41(66)30(47)19-28-10-12-29(61)13-11-28/h10-13,21,23-27,30-35,38,59-61H,9,14-20,22,47H2,1-8H3,(H2,48,62)(H,49,67)(H,50,63)(H,51,71)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,56,66)(H,57,65)
• InChI Key: XWJYGTDYKZLURA-UHFFFAOYSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₅N₁₁O₁₄S
• Molecular Weight: 1038.20 g/mol
• Exact Mass: 1037.52156728 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -4.02
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 33

Synonyms

• DTXSID801055294
• 2-((2-((2-((2-amino-3-(4-hydroxyphenyl)propanoyl)amino)-3-hydroxypropanoyl)amino)-4-methylpentanoyl)amino)-N-(1-((2-((1-((3-hydroxy-1-((1-((3-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-oxoethyl)amino)-4-methylsulfanyl-1-oxobutan-2-yl)pentanediamide
• 131463-18-8
• Plantaricin A
• CHEBI:225696
• 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[2-[[1-[[3-hydroxy-1-[[1-[(3-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulanyl-1-oxobutan-2-yl]pentanediamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9434	94.34%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6268	62.68%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8665	86.65%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	+	0.8932	89.32%
CYP3A4 substrate	+	0.7090	70.90%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.8374	83.74%
CYP2D6 inhibition	-	0.8095	80.95%
CYP1A2 inhibition	-	0.8680	86.80%
CYP2C8 inhibition	+	0.7064	70.64%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.8038	80.38%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6528	65.28%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6541	65.41%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5839	58.39%
Acute Oral Toxicity (c)	III	0.7592	75.92%
Estrogen receptor binding	+	0.7924	79.24%
Androgen receptor binding	+	0.6964	69.64%
Thyroid receptor binding	+	0.5699	56.99%
Glucocorticoid receptor binding	+	0.6238	62.38%
Aromatase binding	+	0.6580	65.80%
PPAR gamma	+	0.7747	77.47%
Honey bee toxicity	-	0.7226	72.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.5551	55.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.80%	99.35%
CHEMBL230	P35354	Cyclooxygenase-2	99.03%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.66%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.83%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.54%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	96.82%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	96.63%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	96.27%	97.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.49%	93.10%
CHEMBL2514	O95665	Neurotensin receptor 2	95.30%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.88%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.52%	90.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.80%	98.05%
CHEMBL301	P24941	Cyclin-dependent kinase 2	92.50%	91.23%
CHEMBL249	P25103	Neurokinin 1 receptor	92.26%	99.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.07%	98.94%
CHEMBL3176	O43603	Galanin receptor 2	91.05%	98.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.15%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.14%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	90.00%	95.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.97%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.03%	90.71%
CHEMBL2535	P11166	Glucose transporter	88.79%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.36%	89.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.73%	96.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.12%	92.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.11%	96.90%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.02%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.31%	97.14%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.13%	92.80%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.02%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.82%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.78%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.27%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.16%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.48%	95.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.21%	96.37%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.95%	96.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.04%	97.43%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.69%	91.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.69%	89.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.16%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587859
• LOTUS: LTS0049914
• wikiData: Q104397986