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Armochaetoglasin H

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 c2ef41ee-b442-4df7-8675-0b6864221fcd
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolines
IUPAC Name (1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N2O6/c1-16-8-7-10-20-27-30(4,39-27)18(3)25-22(15-31-19-9-5-6-11-21(19)34-29(31)40-31)33-28(38)32(20,25)24(36)13-12-23(35)26(37)17(2)14-16/h5-7,9-11,14,16,18,20,22,25,27,29,34H,8,12-13,15H2,1-4H3,(H,33,38)/b10-7+,17-14+/t16-,18-,20-,22-,25-,27-,29?,30+,31?,32+/m0/s1
InChI Key FVRJOQMWAMTJEP-ZKSPZHQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O6
Molecular Weight 544.60 g/mol
Exact Mass 544.25733687 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 2.90

Synonyms

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(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1a,2-dihydrooxireno(2,3-b)indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo(11.8.0.01,18.014,16)henicosa-7,11-diene-2,5,6,21-tetrone
RefChem:114125
CHEBI:216087

2D Structure

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2D Structure of Armochaetoglasin H

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
CHEMBL1937 Q92769 Histone deacetylase 2 95.74% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.36% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.43% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.21% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.88% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.44% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.30% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.67% 94.73%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.30% 88.56%
CHEMBL1914 P06276 Butyrylcholinesterase 85.21% 95.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.99% 89.63%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.60% 91.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.25% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.30% 98.59%
CHEMBL3524 P56524 Histone deacetylase 4 81.71% 92.97%

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 139591026
LOTUS LTS0088232
wikiData Q105002717