H-Asn-Tyr-Val-Asn-Gly-Thr-Cys-Gln-Ala-Thr-OH

Details

• Internal ID: af3a64b1-3ae4-43f1-a859-8d731e87cb34
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)N
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)N)O
• InChI: InChI=1S/C43H67N13O17S/c1-17(2)32(55-39(68)25(12-21-6-8-22(59)9-7-21)51-36(65)23(44)13-29(46)61)41(70)52-26(14-30(47)62)37(66)48-15-31(63)54-33(19(4)57)42(71)53-27(16-74)40(69)50-24(10-11-28(45)60)38(67)49-18(3)35(64)56-34(20(5)58)43(72)73/h6-9,17-20,23-27,32-34,57-59,74H,10-16,44H2,1-5H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,66)(H,49,67)(H,50,69)(H,51,65)(H,52,70)(H,53,71)(H,54,63)(H,55,68)(H,56,64)(H,72,73)/t18-,19+,20+,23-,24-,25-,26-,27-,32-,33-,34-/m0/s1
• InChI Key: FHYXTNUXKMIPLB-UIMSZJTRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₇N₁₃O₁₇S
• Molecular Weight: 1070.10 g/mol
• Exact Mass: 1069.44985889 g/mol
• Topological Polar Surface Area (TPSA): 516.00 Ų
• XlogP: -9.00
• Atomic LogP (AlogP): -8.28
• H-Bond Acceptor: 18
• H-Bond Donor: 18
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7594	75.94%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9259	92.59%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8424	84.24%
CYP3A4 substrate	+	0.6721	67.21%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.7961	79.61%
CYP3A4 inhibition	-	0.8956	89.56%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.8890	88.90%
CYP2C8 inhibition	+	0.5857	58.57%
CYP inhibitory promiscuity	-	0.9567	95.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6833	68.33%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.8040	80.40%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6733	67.33%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8859	88.59%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7034	70.34%
Acute Oral Toxicity (c)	III	0.6955	69.55%
Estrogen receptor binding	+	0.7680	76.80%
Androgen receptor binding	+	0.6748	67.48%
Thyroid receptor binding	+	0.5737	57.37%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.7667	76.67%
Honey bee toxicity	-	0.7931	79.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5704	57.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.84%	83.82%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.51%	97.23%
CHEMBL236	P41143	Delta opioid receptor	99.11%	99.35%
CHEMBL1255126	O15151	Protein Mdm4	98.44%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	98.29%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	98.16%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	96.44%	100.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	96.39%	91.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.62%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.50%	99.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.21%	98.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL249	P25103	Neurokinin 1 receptor	92.42%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.24%	97.21%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	91.96%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.09%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.76%	93.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.72%	89.33%
CHEMBL3176	O43603	Galanin receptor 2	89.27%	98.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.74%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.45%	93.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	86.05%	96.67%
CHEMBL2535	P11166	Glucose transporter	86.01%	98.75%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.56%	92.29%
CHEMBL233	P35372	Mu opioid receptor	85.51%	97.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.47%	95.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.18%	96.67%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.94%	97.88%
CHEMBL230	P35354	Cyclooxygenase-2	84.79%	89.63%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.20%	95.52%
CHEMBL3308	P55212	Caspase-6	84.05%	97.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.51%	98.05%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.51%	96.28%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.28%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.23%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.82%	95.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.73%	95.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.58%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.53%	89.50%
CHEMBL3018	Q9Y5Y6	Matriptase	81.53%	98.33%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.41%	98.33%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	81.29%	88.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.67%	90.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.41%	96.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.15%	96.90%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163188784
• LOTUS: LTS0235950
• wikiData: Q104995527