cyclo[Leu-Pro-Ser-Val-Tyr-Pro-Tyr-Phe-Val]

Details

• Internal ID: a7b466a2-0dc4-4267-a9bf-ef8cdb13c818
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S)-24-benzyl-9-(hydroxymethyl)-3,27-bis[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6,21-di(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonazatricyclo[28.3.0.012,16]tritriacontane-2,5,8,11,17,20,23,26,29-nonone
• SMILES (Canonical): CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C(C)C)CO
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C(C)C)CO
• InChI: InChI=1S/C56H75N9O12/c1-31(2)26-41-55(76)64-24-11-15-45(64)52(73)61-43(30-66)50(71)63-47(33(5)6)54(75)60-42(29-36-18-22-38(68)23-19-36)56(77)65-25-10-14-44(65)51(72)58-39(28-35-16-20-37(67)21-17-35)48(69)57-40(27-34-12-8-7-9-13-34)49(70)62-46(32(3)4)53(74)59-41/h7-9,12-13,16-23,31-33,39-47,66-68H,10-11,14-15,24-30H2,1-6H3,(H,57,69)(H,58,72)(H,59,74)(H,60,75)(H,61,73)(H,62,70)(H,63,71)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChI Key: VPSULMLYPHIMSH-CSYZDTNESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₅N₉O₁₂
• Molecular Weight: 1066.20 g/mol
• Exact Mass: 1065.55351886 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 5.10

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	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.88%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.84%	90.08%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.23%	90.93%
CHEMBL3524	P56524	Histone deacetylase 4	94.93%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.15%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.99%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.80%	91.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.78%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.86%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.67%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.28%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	83.36%	95.93%
CHEMBL1902	P62942	FK506-binding protein 1A	83.09%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL3202	P48147	Prolyl endopeptidase	82.04%	90.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.87%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.00%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.53%	97.25%

Plants that contains it

• Mesostemma dichotomum var. lanceolatum

Cross-Links

• PubChem: 10079805
• LOTUS: LTS0071533
• wikiData: Q105290984