Euryjanicin B

Details

• Internal ID: 236c1fb5-f3d4-4e5a-aa8d-84cb91880c1c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,9S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1R)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
• SMILES (Canonical): CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)C)CC5=CC=CC=C5)C(C)O
• SMILES (Isomeric): 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)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CC5=CC=CC=C5)[C@@H](C)O
• InChI: InChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t21-,22+,24-,25-,26-,27-,28-,29-/m0/s1
• InChI Key: ZLFKJRJBRWMMMG-HHRCTJKHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₁N₇O₈
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.37991161 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 1.60

Synonyms

• CHEMBL1077555

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	99.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.82%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.94%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.36%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	90.35%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.23%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.30%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.89%	97.14%
CHEMBL4447	Q9Y337	Kallikrein 5	83.48%	87.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	82.53%	92.97%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.49%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.47%	99.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.45%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.07%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44478674
• LOTUS: LTS0065092
• wikiData: Q105378872