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Chemomicin A

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 fd1ef9bb-0a2a-4626-a8c1-d3af4e2a1d84
Taxonomy Benzenoids > Tetralins
IUPAC Name 2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione
SMILES (Canonical) CC1(C(C(C2(C(C1=O)CCC34C2(O3)C(C5=C(C4=O)C(=CC=C5)O)O)O)O)O)O
SMILES (Isomeric) CC1(C(C(C2(C(C1=O)CCC34C2(O3)C(C5=C(C4=O)C(=CC=C5)O)O)O)O)O)O
InChI InChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3
InChI Key YNVGLAUJWUMOQY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O9
Molecular Weight 392.40 g/mol
Exact Mass 392.11073221 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP -2.20

Synonyms

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CHEBI:65616
Q27134084
2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione

2D Structure

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2D Structure of Chemomicin A

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
CHEMBL4040 P28482 MAP kinase ERK2 98.47% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.24% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.13% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.09% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.95% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.56% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 87.82% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.76% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.87% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.04% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.86% 85.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.62% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16127425
LOTUS LTS0130738
wikiData Q27134084