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Mollenine 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 449581b1-a99a-495c-b520-e1a3d66976db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name (1S,4R,7R,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18-,21+,22+/m1/s1
InChI Key WLPAAGQHCJNVMM-UBBRYJJRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28N2O3
Molecular Weight 368.50 g/mol
Exact Mass 368.20999276 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 5.00

Synonyms

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(1S,4R,7R,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
(1S,4R,7R,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo(7.7.0.02,7.010,15)hexadeca-10,12,14-triene-3,6-dione
RefChem:159343
205693-72-7
CHEMBL513895
CHEBI:203651
InChI=1/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18-,21+,22+/m1/s

2D Structure

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2D Structure of Mollenine 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.97% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.91% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.19% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 90.94% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 90.02% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.74% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.01% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.76% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 83.98% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.83% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.30% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.13% 90.17%

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 5324478
LOTUS LTS0047568
wikiData Q77379663