Piscicocin V1a

Details

• Internal ID: 66940374-16e5-42be-91bc-c69de3b918df
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[2-[[1-[[1-[[1-[(4-amino-1,4-dioxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanediamide
• SMILES (Canonical): CC(C)C(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N
• SMILES (Isomeric): CC(C)C(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N
• InChI: InChI=1S/C47H69N13O15S/c1-24(2)40(47(75)58-34(22-62)45(73)59-35(23-76)46(74)54-27(21-61)17-36(50)65)60-39(68)20-53-43(71)33(18-37(51)66)55-38(67)19-52-42(70)31(15-25-6-10-28(63)11-7-25)57-44(72)32(16-26-8-12-29(64)13-9-26)56-41(69)30(49)5-3-4-14-48/h6-13,21,24,27,30-35,40,62-64,76H,3-5,14-20,22-23,48-49H2,1-2H3,(H2,50,65)(H2,51,66)(H,52,70)(H,53,71)(H,54,74)(H,55,67)(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,68)
• InChI Key: DXSXQNCOTGEZIS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₉N₁₃O₁₅S
• Molecular Weight: 1088.20 g/mol
• Exact Mass: 1087.47567972 g/mol
• Topological Polar Surface Area (TPSA): 479.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -6.51
• H-Bond Acceptor: 18
• H-Bond Donor: 17
• Rotatable Bonds: 34

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9150	91.50%
Caco-2	-	0.8664	86.64%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7086	70.86%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9487	94.87%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.8439	84.39%
CYP3A4 substrate	+	0.6751	67.51%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.7438	74.38%
CYP2C9 inhibition	-	0.8932	89.32%
CYP2C19 inhibition	-	0.7550	75.50%
CYP2D6 inhibition	-	0.8229	82.29%
CYP1A2 inhibition	-	0.8986	89.86%
CYP2C8 inhibition	+	0.6372	63.72%
CYP inhibitory promiscuity	-	0.8948	89.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6969	69.69%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8138	81.38%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6790	67.90%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6541	65.41%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8151	81.51%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6967	69.67%
Acute Oral Toxicity (c)	III	0.7331	73.31%
Estrogen receptor binding	+	0.7477	74.77%
Androgen receptor binding	+	0.7903	79.03%
Thyroid receptor binding	+	0.5725	57.25%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	+	0.6675	66.75%
PPAR gamma	+	0.6720	67.20%
Honey bee toxicity	-	0.8172	81.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7607	76.07%

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%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.46%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.72%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	98.69%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	98.17%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL236	P41143	Delta opioid receptor	97.68%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.45%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	97.25%	100.00%
CHEMBL3837	P07711	Cathepsin L	96.81%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.01%	99.17%
CHEMBL4801	P29466	Caspase-1	95.67%	96.85%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	95.58%	89.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.85%	93.10%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.17%	95.50%
CHEMBL3891	P07384	Calpain 1	92.04%	93.04%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.78%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.91%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	88.97%	93.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.74%	93.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.44%	85.00%
CHEMBL2535	P11166	Glucose transporter	87.99%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.38%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.31%	96.95%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	87.12%	88.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.93%	91.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.88%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.84%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.78%	93.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	86.66%	96.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.02%	97.29%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.76%	96.28%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.25%	98.05%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.13%	82.86%
CHEMBL249	P25103	Neurokinin 1 receptor	85.06%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.71%	98.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.54%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.95%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.80%	96.90%
CHEMBL3176	O43603	Galanin receptor 2	83.59%	98.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.37%	96.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.07%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.83%	98.94%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.19%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.51%	95.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.44%	86.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.71%	88.42%
CHEMBL340	P08684	Cytochrome P450 3A4	80.36%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585178
• LOTUS: LTS0153404
• wikiData: Q77385337