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Flaccidoside III

CAT: 0804-HY-N12138-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12138-01Size:1 mg
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Description
Flaccidoside III is a triterpenoid isolated from the aerial parts of N. sativa (Ranunculaceae) . Flaccidoside III inhibits α-Glucosidase (IC50: 256.7 μM) and has potential antioxidant and antidiabetic activities[1].
CAS Number
140400-67-5
UNSPSC
12352005
Target
Glycosidase
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/flaccidoside-iii.html
Solubility
10 mM in DMSO
Smiles
O=C([C@](CC[C@]12C)(CCC3(C)C)[C@](C3)([H])C1=CC[C@@]4([H])[C@]2(CC[C@](C(C)5C)([H])[C@@]4(CC[C@@H]5O[C@H](OC[C@H]6O)[C@@H]([C@H]6O)O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]([C@H]7O)CO)C)C)O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]([C@H]8O)CO[C@@H]([C@@H]([C@H]9O)O)O[C@@H]([C@H]9O[C@H](O[C@H]%10C)[C@@H]([C@@H]([C@H]%10O)O)O)CO
Molecular Formula
C59H96O26
Molecular Weight
1221.38
References & Citations
[1]Parveen A, et al. A New Oleanane Type Saponin from the Aerial Parts of Nigella sativa with Anti-Oxidant and Anti-Diabetic Potential. Molecules. 2020 May 6;25 (9) :2171.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Flaccidoside III
CAS Number140400-67-5
PubChem CID101627163
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC59H96O26
Molecular Weight1221.4
XLogP-1.2
Topological Polar Surface Area413
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Heavy Atom Count85
Formal Charge0
Complexity2370
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(21-61)80-48(45(74)41(46)70)77-23-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-52-47(35(64)27(62)22-76-52)84-50-43(72)39(68)36(65)28(20-60)79-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
InChIKey
JYQWZASHCQTVLM-GJHXPXPCSA-N
Chemical Structure
2D Structure
2D structure of Flaccidoside III
CAS: 140400-67-5
CID: 101627163
Formula: C59H96O26
MW: 1221.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1221.4
XLogP3-1.2
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Exact Mass1220.61898316
Monoisotopic Mass1220.61898316
Topological Polar Surface Area413 Ų
Heavy Atom Count85
Formal Charge0
Complexity2370
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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