H-Tyr-Ala-Thr-Phe-Met-Glu-Ser-Leu-Arg-OH

Details

• Internal ID: e599ad94-d1e7-45d7-86ee-9d75dffcf9f0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O
• InChI: InChI=1S/C50H76N12O15S/c1-26(2)22-36(45(72)58-35(49(76)77)12-9-20-54-50(52)53)59-47(74)38(25-63)61-43(70)33(17-18-39(66)67)56-44(71)34(19-21-78-5)57-46(73)37(24-29-10-7-6-8-11-29)60-48(75)40(28(4)64)62-41(68)27(3)55-42(69)32(51)23-30-13-15-31(65)16-14-30/h6-8,10-11,13-16,26-28,32-38,40,63-65H,9,12,17-25,51H2,1-5H3,(H,55,69)(H,56,71)(H,57,73)(H,58,72)(H,59,74)(H,60,75)(H,61,70)(H,62,68)(H,66,67)(H,76,77)(H4,52,53,54)/t27-,28+,32-,33-,34-,35-,36-,37-,38-,40-/m0/s1
• InChI Key: AFBJHTQRUDGEKC-QDQGKWJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₆N₁₂O₁₅S
• Molecular Weight: 1117.30 g/mol
• Exact Mass: 1116.52738094 g/mol
• Topological Polar Surface Area (TPSA): 484.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -3.42
• H-Bond Acceptor: 16
• H-Bond Donor: 16
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8187	81.87%
Caco-2	-	0.8715	87.15%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6121	61.21%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9669	96.69%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8929	89.29%
CYP3A4 substrate	+	0.7089	70.89%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8161	81.61%
CYP3A4 inhibition	-	0.8489	84.89%
CYP2C9 inhibition	-	0.7839	78.39%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.8355	83.55%
CYP1A2 inhibition	-	0.8345	83.45%
CYP2C8 inhibition	+	0.6922	69.22%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.6544	65.44%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6861	68.61%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.7166	71.66%
skin sensitisation	-	0.8426	84.26%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.6484	64.84%
Estrogen receptor binding	+	0.7035	70.35%
Androgen receptor binding	+	0.7078	70.78%
Thyroid receptor binding	+	0.5797	57.97%
Glucocorticoid receptor binding	+	0.6682	66.82%
Aromatase binding	+	0.6555	65.55%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.7569	75.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6704	67.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	99.39%	90.20%
CHEMBL236	P41143	Delta opioid receptor	99.37%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.74%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.76%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.69%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.64%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.54%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	96.05%	100.00%
CHEMBL3837	P07711	Cathepsin L	95.77%	96.61%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	95.28%	92.80%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.14%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	95.13%	95.38%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	93.96%	97.88%
CHEMBL249	P25103	Neurokinin 1 receptor	91.94%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.22%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.17%	98.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.50%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.18%	93.00%
CHEMBL2535	P11166	Glucose transporter	89.44%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.35%	95.89%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.28%	98.94%
CHEMBL1293287	P14735	Insulin-degrading enzyme	89.11%	88.10%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.89%	92.29%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.29%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.36%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.25%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.53%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	85.59%	98.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.80%	94.62%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.16%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.97%	85.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.08%	89.63%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.56%	90.93%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.43%	93.89%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.10%	91.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.18%	88.42%
CHEMBL340	P08684	Cytochrome P450 3A4	80.95%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	80.42%	96.53%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.26%	99.15%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.01%	97.43%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163187493
• LOTUS: LTS0036605
• wikiData: Q104910904