Carnobacteriocin B2

Details

• Internal ID: 3e16c6bc-6651-4e95-94c0-059616d485d9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[(2-amino-3-methylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
• SMILES (Canonical): CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C=O)N
• SMILES (Isomeric): CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C=O)N
• InChI: InChI=1S/C40H62N12O15S/c1-18(2)32(43)39(66)49-25(11-29(42)58)36(63)48-23(9-20-5-7-22(56)8-6-20)34(61)44-12-30(59)47-24(10-28(41)57)35(62)45-13-31(60)52-33(19(3)4)40(67)50-26(16-55)37(64)51-27(17-68)38(65)46-21(14-53)15-54/h5-8,14,18-19,21,23-27,32-33,54-56,68H,9-13,15-17,43H2,1-4H3,(H2,41,57)(H2,42,58)(H,44,61)(H,45,62)(H,46,65)(H,47,59)(H,48,63)(H,49,66)(H,50,67)(H,51,64)(H,52,60)
• InChI Key: IFGWMXJAPMVZQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂N₁₂O₁₅S
• Molecular Weight: 983.10 g/mol
• Exact Mass: 982.41783049 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -5.90
• Atomic LogP (AlogP): -7.94
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9331	93.31%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6410	64.10%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9416	94.16%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.8089	80.89%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.8059	80.59%
CYP2C9 inhibition	-	0.9061	90.61%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8972	89.72%
CYP2C8 inhibition	+	0.5825	58.25%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6886	68.86%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.8028	80.28%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3894	38.94%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5613	56.13%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6934	69.34%
Acute Oral Toxicity (c)	III	0.7175	71.75%
Estrogen receptor binding	+	0.7957	79.57%
Androgen receptor binding	+	0.7513	75.13%
Thyroid receptor binding	+	0.5561	55.61%
Glucocorticoid receptor binding	+	0.5451	54.51%
Aromatase binding	+	0.6620	66.20%
PPAR gamma	+	0.7463	74.63%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6425	64.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.93%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.67%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	97.89%	90.20%
CHEMBL4801	P29466	Caspase-1	96.96%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.28%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	95.78%	89.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.32%	99.17%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	93.62%	97.88%
CHEMBL2514	O95665	Neurotensin receptor 2	92.56%	100.00%
CHEMBL236	P41143	Delta opioid receptor	92.49%	99.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.75%	95.50%
CHEMBL4208	P20618	Proteasome component C5	90.57%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3837	P07711	Cathepsin L	89.40%	96.61%
CHEMBL3891	P07384	Calpain 1	88.73%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	87.99%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.03%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.97%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.89%	93.00%
CHEMBL2535	P11166	Glucose transporter	86.82%	98.75%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.45%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	85.61%	95.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.42%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.57%	89.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.48%	85.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.10%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.29%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.08%	95.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.27%	96.28%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.08%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583933
• LOTUS: LTS0093155
• wikiData: Q75069409