Aspecioside
Basic information
- CAS
101915-75-7- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)C[C@@H]2O[C@]24[C@@H]3C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]24O)[C@H](O)[C@H](O)[C@@H]1O- InChIKey
BEDAFJYDKDOALK-FHLCUQDTSA-N- Molecular formula
- C29H42O10
- Average molar mass
- 550.6 g/mol
- Monoisotopic mass
- 550.27779753
Overview
Aspecioside is a cardenolide glycoside.
Names & identifiers
- Preferred name
- Aspecioside
- IUPAC
- 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Names & synonyms
Aspecioside101915-75-7C08850AC1L9BRECHEBI:2878CHEMBL6175696DTXSID40331643LMST011200593-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-oneNS00094710Q2710585712beta-hydroxy-5alpha-tanghinigenin-3-(6-deoxy-beta-D-allopyranoside)
Show more names
3-O-(6-deoxy-beta-D-allopyranosyl)-7-beta,8beta-epoxy-3-beta,12beta,14beta-trihydroxy-5-alpha-card-20(22)-enolide3beta-[(6-Deoxy-beta-D-allopyranosyl)oxy]-12beta,14-dihydroxy-5alpha,7beta-7,8-epoxycard-20(22)-enolide
Database identifiers
- CAS
101915-75-7- PubChem CID
- 441845
- DTXSID
DTXSID40331643- ChEMBL
CHEMBL6175696- ChEBI
CHEBI:2878- Nikkaji
- J185.478J
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,080
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cardanolides and derivatives [ST0112]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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