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Enniatin A1

CAT: 0804-HY-N6704Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N6704Size:1 mg
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Description
Enniatin A1 isolated from Fusarium mycotoxins is a cyclic hexadepsipeptide consisting of alternating D-α-hydroxyisovaleric acids and N-methyl-L-amino acids. Enniatin A1 possesses anticarcinogenic properties by induction of apoptosis and disruption of ERK signalling pathway. Enniatin A1 inhibits ACAT with an IC50 of 49 μM in rat liver microsomes[1].
CAS Number
4530-21-6
UNSPSC
12352005
Hazard Statement
H301+H311+H331
Target
Apoptosis; ERK
Type
Natural Products
Related Pathways
Apoptosis; MAPK/ERK Pathway; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/enniatin-a1.html
Solubility
10 mM in DMSO
Smiles
O=C([C@@]([C@@H](C)CC)([H])N(C)C([C@@H](C(C)C)OC(C([C@@H](C)CC)N(C)C([C@@H](C(C)C)OC([C@H](C(C)C)N1C)=O)=O)=O)=O)O[C@@](C(C)C)([H])C1=O
Molecular Formula
C35H61N3O9
Molecular Weight
667.87
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P403+P233-P405-P501
References & Citations
Fusarium
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
ERK

Chemical Information

Enniatin A1

Enniatin A1 is an enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units.

CAS Number4530-21-6
PubChem CID57339253
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Molecular FormulaC35H61N3O9
Molecular Weight667.9
XLogP7.3
Topological Polar Surface Area140
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity1120
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1
InChIKey
OWUREPXBPJFMOK-CIRFPNLUSA-N
Chemical Structure
2D Structure
2D structure of Enniatin A1
CAS: 4530-21-6
CID: 57339253
Formula: C35H61N3O9
MW: 667.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight667.9
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass667.44078053
Monoisotopic Mass667.44078053
Topological Polar Surface Area140 Ų
Heavy Atom Count47
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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