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MJ347-81F4-B

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 cfe7c30e-7131-4b66-afb9-449b48fa8b9f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21E)-9,52-dihydroxy-30-[4-hydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H58N14O18S5/c1-21(47(61)77)63-48(78)30-18-96-56(68-30)41-35(76)11-26-40(70-41)29-16-94-54(65-29)28-15-90-58(83)43-27-14-88-44(45(92-36-12-60(5,85)46(62-6)24(4)91-36)59(84)89-13-25-9-8-10-34(37(25)27)74(43)86)42(57-69-31(19-97-57)49(79)64-28)73-51(81)33-20-95-55(67-33)39(23(3)87-7)72-52(82)38(22(2)75)71-50(80)32-17-93-53(26)66-32/h8-11,16-20,22,24,28,36,38,42,44-46,62,75-76,85-86H,1,12-15H2,2-7H3,(H2,61,77)(H,63,78)(H,64,79)(H,71,80)(H,72,82)(H,73,81)/b39-23+
InChI Key RQEPNTVQILZFPS-JRZNSJKLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H58N14O18S5
Molecular Weight 1423.50 g/mol
Exact Mass 1422.26570692 g/mol
Topological Polar Surface Area (TPSA) 595.00 Ų
XlogP 3.00

Synonyms

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RefChem:159153
MJ347-81F4 B
N-(3-amino-3-oxoprop-1-en-2-yl)-2-((21E)-9,52-dihydroxy-30-(4-hydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl)oxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo(26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39)heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl)-1,3-thiazole-4-carboxamide
CHEBI:202185

2D Structure

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2D Structure of MJ347-81F4-B

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 99.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.28% 93.03%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.99% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.77% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.25% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.03% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.90% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 96.71% 80.96%
CHEMBL2243 O00519 Anandamide amidohydrolase 96.41% 97.53%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 95.85% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.49% 96.21%
CHEMBL3384 Q16512 Protein kinase N1 94.89% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.82% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.43% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.25% 99.15%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.84% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.74% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 91.52% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.45% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.09% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.59% 85.11%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.34% 97.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.74% 92.88%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.55% 93.10%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.52% 95.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.66% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.53% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.84% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.80% 100.00%
CHEMBL3474 P14555 Phospholipase A2 group IIA 85.06% 94.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.92% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.65% 92.62%
CHEMBL2535 P11166 Glucose transporter 84.59% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.18% 96.67%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 83.64% 80.00%
CHEMBL3401 O75469 Pregnane X receptor 82.92% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.89% 97.21%
CHEMBL2996 Q05655 Protein kinase C delta 82.37% 97.79%
CHEMBL4208 P20618 Proteasome component C5 81.97% 90.00%
CHEMBL4531 P17931 Galectin-3 81.53% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.45% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 80.29% 92.98%
CHEMBL5028 O14672 ADAM10 80.21% 97.50%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.00% 97.03%

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 16147094
LOTUS LTS0131247
wikiData Q77369715