Basic information
- CAS
59015-79-1- Standard SMILES
CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC- InChIKey
BGGIZHKHJBQRTI-HJKWRMQUSA-N- Molecular formula
- C31H46O10
- Average molar mass
- 578.7 g/mol
- Monoisotopic mass
- 578.30909766
Overview
Strebloside has been reported in Streblus asper with data available.
Names & identifiers
- Preferred name
- Strebloside
- IUPAC
- (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Names & synonyms
Strebloside59015-79-1NSC 382876(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeCard-20(22)-enolide, 3-((6-deoxy-2,3-di-O-methyl-beta-D-galactopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehydeRefChem:185831CHEMBL449686SCHEMBL29381224LMST01120035NCGC00488497-013beta-O-(d-2-O-methyldigitalosyl)-5beta,14beta-dihydroxy-19-oxo-card-20(22)-enolide
Database identifiers
- CAS
59015-79-1- PubChem CID
- 21123718
- ChEMBL
CHEMBL449686- Nikkaji
- J487.399H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 41
- 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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