Quinomycin C

Details

• Internal ID: b82e21c5-5310-43be-a8d5-bf5e53ecc8c8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
• SMILES (Canonical): CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
• SMILES (Isomeric): CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
• InChI: InChI=1S/C55H72N12O12S2/c1-27(2)29(5)42-53(76)78-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)79-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-81-55(44)80-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)
• InChI Key: WNYOPINACXXCOV-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₂N₁₂O₁₂S₂
• Molecular Weight: 1157.40 g/mol
• Exact Mass: 1156.48340813 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 4.30

Synonyms

• 11001-74-4
• L-Alloisoleucine, N-(2-quinoxalinylcarbonyl)-O-[N-(2-quinoxalinylcarbonyl)-D-seryl-L-alanyl-3-mercapto-N,S-dimethylcysteinyl-N,4-dimethyl-L-alloisoleucyl]-D-seryl-L-alanyl-N-methylcysteinyl-N,4-dimethyl-, (8-->1)-lactone, cyclic (3-->7)-thioether
• Antibiotic U 48160
• N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
• BRN 1071168
• U 48160
• Quinomycin A, 4-(N,4-dimethyl-L-alloisoleucine)-8-(N,4-dimethyl-L-alloisoleucine)-
• DTXSID201098018

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.54%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.22%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.58%	93.10%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.56%	88.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.59%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.65%	100.00%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL5028	O14672	ADAM10	85.19%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	84.77%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.86%	97.64%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.50%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.76%	97.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.59%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.58%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.26%	92.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.22%	88.56%
CHEMBL2535	P11166	Glucose transporter	81.69%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197124
• LOTUS: LTS0122346
• wikiData: Q105309371