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Cyclothiazomycin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 38ead0e5-85ae-45a0-9a8d-fa5dc536be72
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (12R,27R,30R,33S,36S,48S,51R,55S,59R,62Z)-55-(2-amino-2-oxoethyl)-42,62-di(ethylidene)-36-[(1R)-1-hydroxyethyl]-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
SMILES (Canonical) CC=C1C(=O)NC2(C(=O)NC(C(=O)NCC(=O)NC(=CC)C(=O)N3CCCC3C(=O)NC(C4=C(C=CC(=N4)C5=NC(=CS5)C6=NC(CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=NC(CS9)C(=O)NC(CS2)C(=O)O)C(=O)NC(C2=NC(CS2)C(=O)N1)CC(=O)N)C)C(C)O)C
SMILES (Isomeric) C/C=C\1/C(=O)N[C@@]2(C(=O)N[C@H](C(=O)NCC(=O)NC(=CC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C4=C(C=CC(=N4)C5=NC(=CS5)C6=N[C@@H](CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=N[C@@H](CS9)C(=O)N[C@@H](CS2)C(=O)O)C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N1)CC(=O)N)C)[C@@H](C)O)C
InChI InChI=1S/C59H64N18O14S7/c1-7-27-47(85)76-59(6)58(91)75-42(25(5)78)49(87)61-15-40(80)64-28(8-2)56(88)77-13-9-10-38(77)48(86)62-23(3)41-26(43(81)67-30(14-39(60)79)52-69-32(17-93-52)45(83)66-27)11-12-29(65-41)51-73-35(20-96-51)53-70-31(16-94-53)44(82)63-24(4)50-72-34(19-92-50)55-74-36(21-97-55)54-71-33(18-95-54)46(84)68-37(22-98-59)57(89)90/h7-8,11-12,19-21,23,25,30-33,37-38,42,78H,4,9-10,13-18,22H2,1-3,5-6H3,(H2,60,79)(H,61,87)(H,62,86)(H,63,82)(H,64,80)(H,66,83)(H,67,81)(H,68,84)(H,75,91)(H,76,85)(H,89,90)/b27-7-,28-8?/t23-,25-,30+,31+,32+,33+,37+,38+,42+,59+/m1/s1
InChI Key OGUUCNCVZHZWGA-KDJCTBAUSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C59H64N18O14S7
Molecular Weight 1473.70 g/mol
Exact Mass 1472.2894370 g/mol
Topological Polar Surface Area (TPSA) 657.00 Ų
XlogP 0.50

Synonyms

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Q18349653

2D Structure

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2D Structure of Cyclothiazomycin

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
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 99.24% 95.42%
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.89% 93.03%
CHEMBL284 P27487 Dipeptidyl peptidase IV 97.10% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL3012 Q13946 Phosphodiesterase 7A 96.14% 99.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.67% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.64% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.63% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.16% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 93.85% 80.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.74% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.73% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.40% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.38% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.90% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 90.84% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.67% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 89.36% 92.97%
CHEMBL2443 P49862 Kallikrein 7 88.42% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.95% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.57% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.40% 97.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.22% 97.53%
CHEMBL1628481 P35414 Apelin receptor 84.97% 97.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.55% 90.24%
CHEMBL4040 P28482 MAP kinase ERK2 84.54% 83.82%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.35% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.93% 96.67%
CHEMBL226 P30542 Adenosine A1 receptor 83.84% 95.93%
CHEMBL4071 P08311 Cathepsin G 83.82% 94.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.58% 88.56%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.09% 90.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.01% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.62% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.50% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%

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 16132234
LOTUS LTS0226327
wikiData Q18349653