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Polygalasaponin V

CAT: 0931-T4S0675-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T4S0675-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162857-65-0
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Purity
0.9998
Bioactivity
Polygalasaponin possesses evident anxiolytic and sedative-hypnotic activities and has a relatively safe dose range, which supports the use of Polygala tenuifolia root as an anxiolytic and sedative-hypnotic drug in folk medicine.
Smiles
[H][C@@]1(O[C@H]2[C@@H](O)[C@]([H])(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]3(C)CC4)O[C@@H](C)[C@@H]2O[C@]2([H])OC[C@@H](O)[C@H](O)[C@H]2O)OC[C@](O)(CO)[C@H]1O
Molecular Formula
C58H94O27
Molecular Weight
1223.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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