Molecule

112174-24-0

AlkaPlorer ID: AK023320

Synonym: '113564-23-1'

IUPAC Name: (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

Structure

SMILES: C[C@]1(O)[C@@H]2O[C@]3(O)O[C@H]1[C@@H](O)[C@@]1(NC(=N)N[C@H](O)[C@@H]21)[C@@H]3O

InChI: InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1

InChIKey: XXUFXWUHBMGUMY-QOZOJKKESA-N

Reference

New tetrodotoxin analogs from the newt Cynops ensicauda

PubChem CID: 90669995

LOTUS: LTS0120004

SuperNatural Ⅲ: SN0442956-03

NPASS: NPC75839

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Tadehagi triquetrum	Tadehagi	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Androstachys johnsonii	Androstachys	Picrodendraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bistorta affinis	Bistorta	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Boehmeria excelsa	Boehmeria	Urticaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Geranium onoei	Geranium	Geraniaceae	Geraniales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cestrum euanthes	Cestrum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Neopicrorhiza scrophulariiflora	Neopicrorhiza	Plantaginaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Plagiorhegma dubium	Plagiorhegma	Berberidaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces cyanogenus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces sannurensis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Alternaria eichhorniae	Alternaria	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Viguiera schultzii	Viguiera	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 303.2710000000001

TPSA？: 167.51999999999998

MolLogP？: -4.282529999999995

Number of H-Donors: 8

Number of H-Acceptors: 8

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	Unchecked	EC50	130.0	nM	10.1021/np401097n
None	Unchecked	Inhibition	nan	%	10.1021/np401097n