Arylomycin C16

Details

• Internal ID: fe14762e-828c-43e6-902a-31ae142674ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC(NC(=O)C(NC1=O)C)C(=O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O)O
• InChI: InChI=1S/C46H68N6O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(56)51(4)36(28-53)44(60)48-29(2)42(58)47-27-40(57)52(5)41-32-21-23-38(55)34(26-32)33-24-31(20-22-37(33)54)25-35(46(62)63)50-43(59)30(3)49-45(41)61/h20-24,26,29-30,35-36,41,53-55H,6-19,25,27-28H2,1-5H3,(H,47,58)(H,48,60)(H,49,61)(H,50,59)(H,62,63)/t29-,30+,35+,36-,41+/m1/s1
• InChI Key: HGWCKYGOWQEYSJ-JBWZRHCTSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈N₆O₁₁
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.49460701 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 6.40

Synonyms

• CHEMBL1784531
• SCHEMBL14234622
• BDBM50441139

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	99.96%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.35%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.92%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.87%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	93.85%	94.45%
CHEMBL236	P41143	Delta opioid receptor	93.15%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.27%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.54%	97.29%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.03%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.76%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	86.59%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.41%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.11%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	85.97%	97.79%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.64%	96.37%
CHEMBL2514	O95665	Neurotensin receptor 2	84.26%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.21%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.43%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.18%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	82.90%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.81%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.37%	91.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.94%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.03%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54586211
• LOTUS: LTS0073614
• wikiData: Q105028010