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Isolugrandoside

CAT: 0804-HY-N12084-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12084-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Isolugrandoside is a nature product. Isolugrandoside can be isolated from Digitalis davisiana Heywood[1].
CAS Number
221660-27-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/isolugrandoside.html
Purity
98.04
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(O)=C(C=C3)O)O)OC(/C=C/C4=CC(O)=C(C=C4)O)=O)O
Molecular Formula
C29H36O16
Molecular Weight
640.59
References & Citations
[1]Kutluay VM, et al. Cytotoxic phenylethanoid glycosides from Digitalis davisiana Heywood: Evaluation of structure activity relationships and chemotaxonomical significance of isolated compounds. Fitoterapia. 2019 Jun;135:90-98.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isolugrandoside

Isolugrandoside has been reported in Fraxinus ornus with data available.

CAS Number221660-27-1
PubChem CID5318592
IUPAC Name[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC29H36O16
Molecular Weight640.6
XLogP-1
Topological Polar Surface Area266
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity953
SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)28(43-19)42-12-20-23(37)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)26(40)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1
InChIKey
JOIWQICOBJLMOP-HPIISDRLSA-N
Chemical Structure
2D Structure
2D structure of Isolugrandoside
CAS: 221660-27-1
CID: 5318592
Formula: C29H36O16
MW: 640.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.6
XLogP3-1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass640.20033506
Monoisotopic Mass640.20033506
Topological Polar Surface Area266 Ų
Heavy Atom Count45
Formal Charge0
Complexity953
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN7091-01Isolugrandoside

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