cyclo[Ala-Pro-Thr-Phe-Tyr-Pro-Leu-Ile]

Details

• Internal ID: a7d5006e-f495-4ca4-8fd4-8f0d436b9991
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S)-6-benzyl-21-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-methyl-24-(2-methylpropyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C(C)O)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=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)N1)CC(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)[C@@H](C)O)C
• InChI: InChI=1S/C47H66N8O10/c1-7-27(4)38-44(62)48-28(5)46(64)54-21-11-16-37(54)43(61)53-39(29(6)56)45(63)50-34(24-30-13-9-8-10-14-30)40(58)51-35(25-31-17-19-32(57)20-18-31)47(65)55-22-12-15-36(55)42(60)49-33(23-26(2)3)41(59)52-38/h8-10,13-14,17-20,26-29,33-39,56-57H,7,11-12,15-16,21-25H2,1-6H3,(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t27-,28-,29+,33-,34-,35-,36-,37-,38-,39-/m0/s1
• InChI Key: VDGQKFIRUKWWGI-HOXMJXQYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₆N₈O₁₀
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.49019033 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 4.00

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	99.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.67%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.64%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.73%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.45%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.62%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.89%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.99%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.33%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.14%	97.14%
CHEMBL3524	P56524	Histone deacetylase 4	87.44%	92.97%
CHEMBL206	P03372	Estrogen receptor alpha	87.24%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.94%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	86.79%	97.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.29%	99.18%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.81%	92.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.37%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.45%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.04%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL4616	Q92847	Ghrelin receptor	81.19%	92.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.61%	95.48%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 10328391
• LOTUS: LTS0240584
• wikiData: Q105284153