cyclo[DL-Ala-DL-Ala-DL-Phe-DL-xiThr-DL-Pro-DL-Ala-DL-Pro-DL-xiIle-DL-Val]

Details

• Internal ID: 068ce21e-7a76-4d1a-b82f-9a26b3d27881
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 15-benzyl-27-butan-2-yl-12-(1-hydroxyethyl)-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)C)C(C)O)CC4=CC=CC=C4)C)C)C(C)C
• SMILES (Isomeric): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)C)C(C)O)CC4=CC=CC=C4)C)C)C(C)C
• InChI: InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)
• InChI Key: NPYYAXZHUVOXOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₅N₉O₁₀
• Molecular Weight: 868.00 g/mol
• Exact Mass: 867.48543930 g/mol
• Topological Polar Surface Area (TPSA): 265.00 Ų
• XlogP: 2.10

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	99.86%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.15%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.00%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.91%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.24%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.99%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	88.60%	97.05%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.08%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.64%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.02%	96.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.22%	97.14%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.47%	99.18%
CHEMBL1949	P62937	Cyclophilin A	82.97%	98.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.88%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.85%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.79%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.26%	90.71%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.36%	95.48%

Plants that contains it

• Leonurus japonicus

Cross-Links

• PubChem: 73000948
• LOTUS: LTS0265680
• wikiData: Q105183577