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Renieramycin M

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 bcc1785c-4ba3-4883-8067-46cb5ce992e6
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3/b13-8-/t18-,19-,20-,21-,24-/m0/s1
InChI Key QOGBZZDZYZICFV-NZDGDHNMSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C31H33N3O8
Molecular Weight 575.60 g/mol
Exact Mass 575.22676502 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.60

Synonyms

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CHEMBL451147
SCHEMBL21357942
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

2D Structure

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2D Structure of Renieramycin M

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
CHEMBL2581 P07339 Cathepsin D 98.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.12% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.32% 95.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.39% 99.23%
CHEMBL2535 P11166 Glucose transporter 88.70% 98.75%
CHEMBL1871 P10275 Androgen Receptor 87.79% 96.43%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.97% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.41% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.88% 93.00%
CHEMBL5028 O14672 ADAM10 82.78% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.24% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.74% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.00% 89.00%

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 10483239
LOTUS LTS0072547
wikiData Q105224871