Structure Database (LMSD)

Common Name
Neritaloside
Systematic Name
3β-O-(d-digitalosyl)-14β-hydroxy-16β-acetoxy-5β-card-20(22)-enolide
Synonyms
  • 16-Acetylstrospeside
LM ID
LMST01120028
Status
Active
Exact Mass
Calculate m/z
592.32475
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
UZQOZJNEDXAJEZ-VZJXLKLWSA-N
InChi (Click to copy)
InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](C)O2)C[C@@]2([H])CC[C@@]3([H])[C@]4(C[C@H](OC(=O)C)[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@]3([H])[C@@]12C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nerium oleander (#63479)
Magnoliopsida (#3398)
Cardenolides from the methanolic extract of Nerium oleander leaves possessing central nervous system depressant activity in mice.,
J Nat Prod, 1997
Pubmed ID: 9214727

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 567.98
Topological Polar Surface Area 145.12
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 5.23
Molar Refractivity 153.26

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Created at
15th Dec 2021
Updated at
15th Dec 2021