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Fallaxsaponin A

CAT: 0804-HY-N2133-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2133-01Size:1 mg
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Description
Fallaxsaponin A (compound 5) is a natural product isolated from Polygala root[1].
CAS Number
1287702-60-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/fallaxsaponin-a.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@]3([H])[C@](C4=C([C@@]5([H])[C@@](CC4)(CCC(C)(C5)C)C(O)=O)CC3)(CC[C@@]1([H])[C@@](C)([C@H]([C@H](C2)O)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)C(O)=O)C
Molecular Formula
C35H54O11
Molecular Weight
650.80
References & Citations
[1]Quang T H, et al. Triterpenoid saponins and phenylpropanoid glycosides from the roots of Polygala japonica Houtt. with anti-inflammatory activity[J]. Phytochemistry Letters, 2018, 24: 60-66.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Fallaxsaponin A
CAS Number1287702-60-6
PubChem CID168679768
IUPAC Name(2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Molecular FormulaC35H54O11
Molecular Weight650.8
XLogP2.8
Topological Polar Surface Area194
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge0
Complexity1280
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C35H54O11/c1-31(2)12-13-35(30(43)44)11-8-18-17(19(35)14-31)6-7-22-32(18,3)10-9-23-33(22,4)15-20(37)27(34(23,5)29(41)42)46-28-26(40)25(39)24(38)21(16-36)45-28/h19-28,36-40H,6-16H2,1-5H3,(H,41,42)(H,43,44)/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,32-,33+,34-,35+/m0/s1
InChIKey
UAXIOJAXXUIGDJ-XQYJPQPQSA-N
Chemical Structure
2D Structure
2D structure of Fallaxsaponin A
CAS: 1287702-60-6
CID: 168679768
Formula: C35H54O11
MW: 650.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.8
XLogP32.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass650.36661253
Monoisotopic Mass650.36661253
Topological Polar Surface Area194 Ų
Heavy Atom Count46
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN7243-01Fallaxsaponin A

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