H-Thr-Glu-Lys-Ile-Glu-Ala-Lys-Phe-Leu-Leu-OH

Details

• Internal ID: 4297a9c9-6b9b-48a2-bdce-ddc4eb3bc25e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)N
• InChI: InChI=1S/C56H94N12O16/c1-9-32(6)46(68-51(78)37(20-14-16-26-58)62-50(77)39(22-24-44(72)73)63-54(81)45(59)34(8)69)55(82)64-38(21-23-43(70)71)48(75)60-33(7)47(74)61-36(19-13-15-25-57)49(76)66-41(29-35-17-11-10-12-18-35)53(80)65-40(27-30(2)3)52(79)67-42(56(83)84)28-31(4)5/h10-12,17-18,30-34,36-42,45-46,69H,9,13-16,19-29,57-59H2,1-8H3,(H,60,75)(H,61,74)(H,62,77)(H,63,81)(H,64,82)(H,65,80)(H,66,76)(H,67,79)(H,68,78)(H,70,71)(H,72,73)(H,83,84)/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
• InChI Key: YNUVWEVHVYFCKS-OZKSWYHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₄N₁₂O₁₆
• Molecular Weight: 1191.40 g/mol
• Exact Mass: 1190.69107496 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -6.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.60%	90.17%
CHEMBL3837	P07711	Cathepsin L	98.84%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	98.40%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	98.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.88%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.41%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.10%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.87%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.80%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	95.17%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.10%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.48%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.14%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.94%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	86.50%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.16%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.77%	96.90%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.49%	98.94%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.32%	92.80%
CHEMBL3308	P55212	Caspase-6	80.80%	97.56%
CHEMBL3776	Q14790	Caspase-8	80.63%	97.06%
CHEMBL1781	P11387	DNA topoisomerase I	80.04%	97.00%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162996204
• LOTUS: LTS0127644
• wikiData: Q105351122