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ε-Amanitin

CAT: 0931-T39649-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T39649-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
21705-02-2
Target
ADC Cytotoxin, DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Antibody-drug Conjugate/ADC Related
Bioactivity
ε-Amanitin is a cyclic peptide obtained from various mushroom species. It exhibits a strong affinity for RNA polymerase II and effectively inhibits its activity.
Smiles
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2
Molecular Formula
C39H53N9O14S
Molecular Weight
903.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

epsilon-Amanitin

ε-amanitin has been reported in Acanthochlamys bracteata with data available.

CAS Number21705-02-2
PubChem CID30508
IUPAC Name2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Molecular FormulaC39H53N9O14S
Molecular Weight904.0
XLogP-2.7
Topological Polar Surface Area374
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count63
Formal Charge0
Complexity1820
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)
InChIKey
OFILNAORONITPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of epsilon-Amanitin
CAS: 21705-02-2
CID: 30508
Formula: C39H53N9O14S
MW: 904.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight904.0
XLogP3-2.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass903.34326857
Monoisotopic Mass903.34326857
Topological Polar Surface Area374 Ų
Heavy Atom Count63
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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