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Polygalasaponin V

CAT: 0804-HY-N2169-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2169-01Size:5 mg
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Description
Polygalasaponin V is a triterpenoid saponin isolated from the aerial parts of Polygala japonica. Polygala japonica has been a folk medicine herb used as expectorant, anti-inflammatory, antibacterial and antidepressant agents in the south of China[1].
CAS Number
162857-65-0
UNSPSC
12352005
Target
Bacterial
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/polygalasaponin-v.html
Purity
99.94
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C([C@]1(CCC(C)(C)C2)[C@]2([H])C3=CC[C@@]4([H])[C@@](C)(CC[C@]5([H])[C@@]4(C[C@H](O)[C@H](O[C@]([C@@H]([C@@H](O)[C@@H]6O)O)([H])O[C@@H]6CO)[C@@]5(C)CO)C)[C@]3(C)CC1)O[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O)[C@@H]7O[C@@](O[C@@H](C)[C@H](O[C@@](OC[C@@H](O)[C@@H]8O)([H])[C@@H]8O)[C@H]9O[C@@](OC[C@]%10(O)CO)([H])[C@@H]%10O)([H])[C@@H]9O
Molecular Formula
C58H94O27
Molecular Weight
1223.35
References & Citations
Polygala japonica
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

CID 85125579
CAS Number162857-65-0
PubChem CID85125579
IUPAC Name[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC58H94O27
Molecular Weight1223.3
XLogP-2
Topological Polar Surface Area433
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count15
Heavy Atom Count85
Formal Charge0
Complexity2390
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
InChI
InChI=1S/C58H94O27/c1-24-41(81-46-38(70)33(65)28(64)20-76-46)42(82-50-44(73)58(75,22-62)23-77-50)40(72)48(78-24)83-43-37(69)35(67)30(19-60)80-49(43)85-51(74)57-14-12-52(2,3)16-26(57)25-8-9-32-53(4)17-27(63)45(84-47-39(71)36(68)34(66)29(18-59)79-47)54(5,21-61)31(53)10-11-56(32,7)55(25,6)13-15-57/h8,24,26-50,59-73,75H,9-23H2,1-7H3
InChIKey
OIVDEBIGYOTPKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 85125579
CAS: 162857-65-0
CID: 85125579
Formula: C58H94O27
MW: 1223.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1223.3
XLogP3-2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count15
Exact Mass1222.59824772
Monoisotopic Mass1222.59824772
Topological Polar Surface Area433 Ų
Heavy Atom Count85
Formal Charge0
Complexity2390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count32
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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M31887-01Polygalasaponin E
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AB2880Polygalasaponin II

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