Quinomycin J

Details

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Internal ID 165a8464-f517-4280-a07f-48d6628e4856
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-27-methylsulfanyl-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
SMILES (Canonical) CC1C(=O)N(C2CS(=O)C(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) C[C@H]1C(=O)N([C@H]2CS(=O)C([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)[C@@H](C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)[C@@H](C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
InChI InChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(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)80-25-39(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)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55?,82?/m0/s1
InChI Key CZIPFEYBDNNFQN-VAVLPFJMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H72N12O13S2
Molecular Weight 1173.40 g/mol
Exact Mass 1172.47832275 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomycin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.14% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.88% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 93.29% 97.56%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.36% 81.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.02% 88.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.47% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.32% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.93% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.85% 90.71%
CHEMBL5028 O14672 ADAM10 85.65% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.33% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.14% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.26% 98.59%
CHEMBL2535 P11166 Glucose transporter 83.17% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.29% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.02% 92.29%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.56% 88.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720685
LOTUS LTS0115415
wikiData Q104972828