Molecule

symphytine

AlkaPlorer ID: AK004068

Synonym: '', '7-Angeloylrindrine', 'Symlandine', '7-Angelyl-9-(-)-viridiflorylretronecine', '7-Tiglylretronecine viridiflorate', '7-Angeloylrinderine', 'O-Demethylheliotrine 7-angelate', '7-Tiglyl-9-(-)-viridiflorylretronecine', 'Symphytine'

IUPAC Name: [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

Structure

SMILES: C/C=C(\C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12

InChI: InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17+,20?/m0/s1

InChIKey: MVWPTZQHBOWRTF-VJNCLFHASA-N

Reference

Analysis of herbal teas made from the leaves of comfrey (Symphytum officinale): reduction of N-oxides results in order of magnitude increases in the measurable concentration of pyrrolizidine alkaloids

PubChem CID: 6435910

LOTUS: LTS0258318

NPASS: NPC253549

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Angelica pubescens	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Symphytum x uplandicum	Symphytum	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Symphytum orientale	Symphytum	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Symphytum officinale	Symphytum	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 381.4690000000001

TPSA？: 96.3

MolLogP？: 1.1898

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi