Piscicolin-61

Details

• Internal ID: 8fcb68fa-28cb-4d8a-8686-d46df122e067
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-amino-4-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[4-amino-1-[[1-[[2-[[6-amino-1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C63H101N19O25S/c1-29(2)18-37(52(68)96)76-61(105)42(27-84)81-60(104)41(26-83)73-47(90)24-69-54(98)34(8-6-7-16-64)72-46(89)23-70-55(99)38(19-31-9-11-32(86)12-10-31)77-59(103)39(21-45(67)88)79-63(107)51(30(3)4)82-48(91)25-71-56(100)40(22-50(94)95)78-62(106)43(28-85)80-58(102)36(15-17-108-5)75-57(101)35(13-14-44(66)87)74-53(97)33(65)20-49(92)93/h9-12,29-30,33-43,51,83-86H,6-8,13-28,64-65H2,1-5H3,(H2,66,87)(H2,67,88)(H2,68,96)(H,69,98)(H,70,99)(H,71,100)(H,72,89)(H,73,90)(H,74,97)(H,75,101)(H,76,105)(H,77,103)(H,78,106)(H,79,107)(H,80,102)(H,81,104)(H,82,91)(H,92,93)(H,94,95)
• InChI Key: QCFJNSVYJRNPNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₁N₁₉O₂₅S
• Molecular Weight: 1556.70 g/mol
• Exact Mass: 1555.69367096 g/mol
• Topological Polar Surface Area (TPSA): 770.00 Ų
• XlogP: -14.30
• Atomic LogP (AlogP): -11.92
• H-Bond Acceptor: 26
• H-Bond Donor: 25
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8609	86.09%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6357	63.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9317	93.17%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8755	87.55%
CYP3A4 substrate	+	0.7073	70.73%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.9418	94.18%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8456	84.56%
CYP2D6 inhibition	-	0.8480	84.80%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.7272	72.72%
CYP inhibitory promiscuity	-	0.9868	98.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8082	80.82%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7069	70.69%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5989	59.89%
skin sensitisation	-	0.8707	87.07%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6505	65.05%
Acute Oral Toxicity (c)	III	0.7053	70.53%
Estrogen receptor binding	+	0.6046	60.46%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	+	0.6559	65.59%
Glucocorticoid receptor binding	+	0.7408	74.08%
Aromatase binding	+	0.7521	75.21%
PPAR gamma	+	0.7389	73.89%
Honey bee toxicity	-	0.7744	77.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6987	69.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.46%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	99.20%	90.20%
CHEMBL236	P41143	Delta opioid receptor	98.98%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.04%	99.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.01%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	97.21%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.16%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.98%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.56%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	96.11%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	95.77%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.12%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.44%	94.45%
CHEMBL3176	O43603	Galanin receptor 2	94.36%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.94%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.84%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.30%	97.21%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	92.04%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.16%	95.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.48%	89.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.37%	98.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.25%	94.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	90.04%	92.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.74%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.64%	99.15%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.61%	98.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.38%	92.29%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	89.35%	96.53%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.84%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.76%	96.90%
CHEMBL3018	Q9Y5Y6	Matriptase	87.96%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.75%	96.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.50%	91.71%
CHEMBL259	P32245	Melanocortin receptor 4	87.45%	95.38%
CHEMBL249	P25103	Neurokinin 1 receptor	86.44%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.36%	89.50%
CHEMBL4581	P52732	Kinesin-like protein 1	86.24%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.77%	96.00%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	85.40%	95.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.35%	95.89%
CHEMBL3776	Q14790	Caspase-8	85.19%	97.06%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.45%	91.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.98%	88.42%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.97%	82.86%
CHEMBL2535	P11166	Glucose transporter	83.51%	98.75%
CHEMBL237	P41145	Kappa opioid receptor	82.49%	98.10%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.37%	97.53%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.33%	88.10%
CHEMBL2334	P42574	Caspase-3	82.23%	98.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.00%	100.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.84%	94.55%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.14%	82.69%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.94%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.69%	97.14%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	80.57%	99.77%
CHEMBL340	P08684	Cytochrome P450 3A4	80.49%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585411
• LOTUS: LTS0150371
• wikiData: Q77421764