Molecule

Supinine

AlkaPlorer ID: AK011953

Synonym: '', 'Amabiline', 'Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-', 'Supinine', 'Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester', 'amabiline'

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

Structure

SMILES: CC(C)[C@@](O)(C(=O)OCC1=CCN2CCC[C@@H]12)[C@H](C)O

InChI: InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1

InChIKey: DRVWTOSBCBKXOR-WHOFXGATSA-N

Reference

The alkaloids of Cynoglossum australe R.Br. and C. amabile Stapf & Drummond

PubChem CID: 442706

CAS: 17958-43-9

LOTUS: LTS0006725

SuperNatural Ⅲ: SN0073773-07

NPASS: NPC81854

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Borago officinalis	Borago	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Eupatorium cannabinum	Eupatorium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Heliotropium indicum	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cynoglossum amabile	Cynoglossum	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 283.36799999999994

TPSA？: 70.0

MolLogP？: 0.7018999999999995

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi