Phakellistatin 14

Details

• Internal ID: f100db54-4b35-4f5e-9ec8-e4948c2c7414
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: methyl 2-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-[(2S)-butan-2-yl]-6,12-dimethyl-9-(2-methylsulfinylethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetate
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CCS(=O)C)C)CC(=O)OC)CC3=CC=CC=C3
• SMILES (Isomeric): CC[C@H](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)N[C@H](C(=O)N[C@H](C(=O)N1)C)CCS(=O)C)C)CC(=O)OC)CC3=CC=CC=C3
• InChI: InChI=1S/C36H53N7O10S/c1-7-20(2)29-36(51)43-16-11-14-27(43)35(50)41-25(18-23-12-9-8-10-13-23)34(49)40-26(19-28(44)53-5)33(48)38-21(3)30(45)39-24(15-17-54(6)52)32(47)37-22(4)31(46)42-29/h8-10,12-13,20-22,24-27,29H,7,11,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t20-,21-,22-,24-,25-,26-,27-,29-,54?/m0/s1
• InChI Key: ZBIJFJOAXJXGTR-KLZQDHKKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₃N₇O₁₀S
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.35746209 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 0.00

Synonyms

• CHEBI:66742
• RefChem:172403
• cyclo-Phe-beta-OMe-Asp-Ala-Met(SO)-Ala-Ile-Pro
• methyl 2-((3S,6S,9S,12S,15R,18S,21S)-18-benzyl-3-butan-2-yl-6,12-dimethyl-9-(2-methylsulfinylethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosan-15-yl)acetate
• methyl 2-((3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-((2S)-butan-2-yl)-6,12-dimethyl-9-(2-methylsulfinylethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosan-15-yl)acetate
• methyl {(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfinyl)ethyl]-1,4,7,10,13,16,19-heptaoxodocosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-6-yl}acetate
• CHEMBL502751
• Q27135365

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	99.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.70%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.07%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.02%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.90%	93.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.77%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.57%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	86.30%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.85%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.69%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.36%	96.47%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.99%	92.67%
CHEMBL4208	P20618	Proteasome component C5	82.42%	90.00%
CHEMBL2443	P49862	Kallikrein 7	82.32%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.33%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11308763
• LOTUS: LTS0134924
• wikiData: Q27135365