Quinomycin H2

Details

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Internal ID 7c7ebdf1-cfe8-4544-ba39-1b950384cd34
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-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=C4C=C3O)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)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]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4C=C3O)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
InChI InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52?/m0/s1
InChI Key ZEPHHYQCQZIXDY-IGYHIOTESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H65N11O13S2
Molecular Weight 1116.30 g/mol
Exact Mass 1115.42047352 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomycin H2

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.03% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.84% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 95.67% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.70% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.15% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 89.59% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.28% 89.00%
CHEMBL2535 P11166 Glucose transporter 88.81% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.01% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.58% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.44% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.07% 81.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.87% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.40% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.74% 85.11%
CHEMBL1914 P06276 Butyrylcholinesterase 85.30% 95.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.80% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.24% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.82% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.72% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 81.31% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.44% 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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Cross-Links

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PubChem 139589576
LOTUS LTS0140334
wikiData Q105373486