H-Tyr-Leu-Leu-Val-Lys-OH

Details

• Internal ID: 5d17d864-d9a2-4d4d-aa46-bce64c24049b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• InChI: InChI=1S/C32H54N6O7/c1-18(2)15-25(36-28(40)23(34)17-21-10-12-22(39)13-11-21)29(41)37-26(16-19(3)4)30(42)38-27(20(5)6)31(43)35-24(32(44)45)9-7-8-14-33/h10-13,18-20,23-27,39H,7-9,14-17,33-34H2,1-6H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)(H,44,45)/t23-,24-,25-,26-,27-/m0/s1
• InChI Key: RQCUMDRLAXJWLZ-IRGGMKSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄N₆O₇
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.40539808 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9028	90.28%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7364	73.64%
OATP2B1 inhibitior	-	0.5716	57.16%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6770	67.70%
P-glycoprotein inhibitior	+	0.6848	68.48%
P-glycoprotein substrate	+	0.8249	82.49%
CYP3A4 substrate	+	0.5860	58.60%
CYP2C9 substrate	-	0.5951	59.51%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.8857	88.57%
CYP2C19 inhibition	-	0.7204	72.04%
CYP2D6 inhibition	-	0.8904	89.04%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	-	0.6907	69.07%
CYP inhibitory promiscuity	-	0.9730	97.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.6997	69.97%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9252	92.52%
Skin irritation	-	0.8136	81.36%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6397	63.97%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5673	56.73%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7818	78.18%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4543	45.43%
Acute Oral Toxicity (c)	III	0.6963	69.63%
Estrogen receptor binding	+	0.7554	75.54%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	+	0.6471	64.71%
PPAR gamma	+	0.6961	69.61%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8035	80.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.00%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.30%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	96.69%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	96.53%	90.24%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	96.31%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.04%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.70%	97.21%
CHEMBL236	P41143	Delta opioid receptor	95.22%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.72%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	93.01%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.42%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	92.22%	85.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	91.43%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.51%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.95%	95.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.92%	92.80%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.21%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.46%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.40%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.69%	95.89%
CHEMBL4072	P07858	Cathepsin B	85.42%	93.67%
CHEMBL242	Q92731	Estrogen receptor beta	84.31%	98.35%
CHEMBL3776	Q14790	Caspase-8	83.83%	97.06%
CHEMBL3891	P07384	Calpain 1	83.72%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.46%	96.00%
CHEMBL3308	P55212	Caspase-6	81.89%	97.56%
CHEMBL1808	P12821	Angiotensin-converting enzyme	81.70%	93.39%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.68%	91.71%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.47%	82.86%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	81.20%	96.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.58%	96.90%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162898956
• LOTUS: LTS0174556
• wikiData: Q105275625