cyclomontanin C

Details

• Internal ID: c72e70ba-2d3c-4e12-84e9-f03c23ddc2c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC4=CN=CN4)CC(=O)N)CC5=CC=CC=C5)C(C)O)CC6=CC=CC=C6)CC(=O)N
• SMILES (Isomeric): C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O
• InChI: InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1
• InChI Key: POVFXEIWKRHEKP-GCGRWEQZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₇N₁₃O₁₂
• Molecular Weight: 1054.20 g/mol
• Exact Mass: 1053.50321462 g/mol
• Topological Polar Surface Area (TPSA): 379.00 Ų
• XlogP: -0.90

Synonyms

• CHEBI:65707
• cyclo(L-asparaginyl-L-phenylalanyl-L-prolyl-L-prolyl-L-threonyl-L-phenylalanyl-L-asparaginyl-L-histidyl-L-valyl)
• CHEMBL505294
• Q27134191

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.73%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.00%	97.64%
CHEMBL4447	Q9Y337	Kallikrein 5	95.55%	87.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.53%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.28%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.08%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.15%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.28%	90.08%
CHEMBL4071	P08311	Cathepsin G	86.01%	94.64%
CHEMBL2443	P49862	Kallikrein 7	85.47%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.83%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.67%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%
CHEMBL3202	P48147	Prolyl endopeptidase	80.45%	90.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 25018459
• LOTUS: LTS0171003
• wikiData: Q27134191