PlantaeDB Logo
Login Sign-up

Malbranpyrrole C

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

Top
Internal ID c0f5e6d2-21c4-4a66-8d00-18a7391dc42f
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 2-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H24ClNO3/c1-7-21(4,5)18-19(24)14(3)17(26-20(18)25-6)9-8-13(2)12-16-15(22)10-11-23-16/h7-12,23H,1H2,2-6H3/b9-8+,13-12+
InChI Key QXYOCNYNBSRUJN-AFAJWACHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H24ClNO3
Molecular Weight 373.90 g/mol
Exact Mass 373.1444713 g/mol
Topological Polar Surface Area (TPSA) 51.30 Ų
XlogP 5.60

Synonyms

Top
2-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one
2-((1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dienyl)-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one
RefChem:155377
CHEBI:214106

2D Structure

Top
2D Structure of Malbranpyrrole C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.78% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.36% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.92% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.30% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.29% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.82% 94.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.32% 85.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.63% 97.21%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.88% 89.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.61% 85.30%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.45% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.37% 96.95%

Plants that contains it

Top
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

Top
PubChem 44597916
LOTUS LTS0082551
wikiData Q77496459