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Echinatine N-oxide

CAT: 0804-HY-N7774Size: 1 EachDry Ice: NoHazardous: No
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Description
Echinatine N-oxide is a pyrrolizidine alkaloid found in R. graeca[1].
CAS Number
20267-93-0
UNSPSC
12352005
Hazard Statement
H300+H310+H330
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/echinatine-n-oxide.html
Solubility
10 mM in DMSO
Smiles
CC(C)[C@@]([C@@H](O)C)(O)C(OCC1=CC[N+]2([O-])[C@@]1([H])[C@H](CC2)O)=O
Molecular Formula
C15H25NO6
Molecular Weight
315.36
Precautions
P260-P262-P264-P270-P271-P280-P284-P302+P352-P304+P340-P330-P361+P364-P403+P233-P405-P501
References & Citations
[1]Ganos C, et al. Rindera graeca (Boraginaceae) Phytochemical Profile and Biological Activities. Molecules. 2020;25 (16) :3625. Published 2020 Aug 9.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Echinatine, N-oxide

Heliotridine viridiflorate N-oxide is a citraconoyl group.

CAS Number20267-93-0
PubChem CID38946
IUPAC Name(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Molecular FormulaC15H25NO6
Molecular Weight315.36
XLogP-1
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity479
SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
InChI
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
InChIKey
DNAWGBOKUFFVMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Echinatine, N-oxide
CAS: 20267-93-0
CID: 38946
Formula: C15H25NO6
MW: 315.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.36
XLogP3-1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass315.16818752
Monoisotopic Mass315.16818752
Topological Polar Surface Area105 Ų
Heavy Atom Count22
Formal Charge0
Complexity479
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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