PlantaeDB Logo
Login Sign-up

Enniatin 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

Top
Internal ID 0a661f43-562a-4502-9733-d71fb309da17
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1
InChI Key TWHBYJSVDCWICV-BHZTXFQCSA-N
Popularity 240 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H63N3O9
Molecular Weight 681.90 g/mol
Exact Mass 681.45643060 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 7.60

Synonyms

Top
2503-13-1
UNII-59877B2B5T
Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl)
59877B2B5T
Isoleucine, N-(d-2-hydroxy-3-methylbutyryl)-N-methyl-, trimol. cyclic ester
(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl]
(3S,6R,9S,12R,15S,18R)-3,9,15-tri[(2S)-butan-2-yl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
ENNIATIN A [MI]
CHEBI:64651
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Enniatin A

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.42% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.56% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.78% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.81% 95.56%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.32% 91.76%
CHEMBL1949 P62937 Cyclophilin A 83.29% 98.57%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.72% 85.94%
CHEMBL255 P29275 Adenosine A2b receptor 80.49% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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 57339252
LOTUS LTS0096311
wikiData Q27133362