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5-Deoxypulchelloside I

CAT: 0804-HY-N12203Size: 1 EachDry Ice: NoHazardous: No
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Description
5-Deoxypulchelloside I is a magnoside glycoside that can be isolated from the aerial parts of the Lamiaceae plant Eremostachys laciniata[1].
CAS Number
115075-53-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/5-deoxypulchelloside-i.html
Solubility
10 mM in DMSO
Smiles
COC(C1=CO[C@H]([C@@]2([H])[C@]1([H])[C@@H]([C@@H]([C@H]2C)O)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O
Molecular Formula
C17H26O11
Molecular Weight
406.38
References & Citations
[1]Calis I, et al. Secondary metabolites from Eremostachys laciniata[J]. Natural Product Communications, 2008, 3 (2) .
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

5-Deoxypulchelloside I

5-Deoxypulchelloside I has been reported in Pedicularis spicata, Citharexylum spinosum, and other organisms with data available.

CAS Number115075-53-1
PubChem CID11486568
IUPAC Namemethyl (1S,4aS,5S,6R,7S,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H26O11
Molecular Weight406.4
XLogP-2.4
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity610
SMILES
C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7+,8+,9+,10+,11+,12-,13-,14+,16-,17-/m0/s1
InChIKey
QDEYKGKBMCIYCT-FNUQUBLCSA-N
Chemical Structure
2D Structure
2D structure of 5-Deoxypulchelloside I
CAS: 115075-53-1
CID: 11486568
Formula: C17H26O11
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP3-2.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass406.14751164
Monoisotopic Mass406.14751164
Topological Polar Surface Area175 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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