β-Amanitin; 53-Deoxy
AlkaPlorer ID: AK284094
Synonym: ε-Amanitin
IUPAC Name: 2-[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
Structure
SMILES: CCC(C)C1N=C(O)CN=C(O)C2CC3=C(NC4=CC(O)=CC=C34)[S+]([O-])CC(N=C(O)CN=C1O)C(O)=NC(CC(=O)O)C(=O)N1CC(O)CC1C(O)=NC(C(C)C(C)O)C(O)=N2
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
Reference
Chemical Constituents of Acanthochlamys bracteata.
PubChem CID: 30508
CAS: 21705-02-2
LOTUS: LTS0047202
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Amanita phalloides | Amanita | Amanitaceae | Agaricales | Agaricomycetes | Basidiomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 903.969
TPSA？: 385.2800000000001
MolLogP？: 1.588800000000005
Number of H-Donors: 12
Number of H-Acceptors: 13
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|