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Platyconic acid A

CAT: 0804-HY-N9377-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N9377-01Size:5 mg
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Description
Platyconic Acid A is an active component of changkil saponins from platycodon grandiflorum and can be used for the research of reducing airway inflammation[1].
CAS Number
68051-23-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/platyconic-acid-a.html
Purity
99.08
Solubility
H2O : 25 mg/mL (ultrasonic)
Smiles
C[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@H](O)CO2)[C@@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC([C@]56CCC(C)(C)C[C@H]5C7=CC[C@H]8[C@](CC[C@@H]9[C@]8(C)C[C@H](O)[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)[C@@]9(C(O)=O)CO)(C)[C@]7(C)C[C@H]6O)=O)O1
Molecular Formula
C57H90O29
Molecular Weight
1239.31
References & Citations
[1]Choi JH, et al. Saponins, especially platyconic acid A, from Platycodon grandiflorum reduce airway inflammation in ovalbumin-induced mice and PMA-exposed A549 cells. J Agric Food Chem. 2015;63 (5) :1468-1476.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Npc88049

Platyconic acid A is a triterpenoid saponin. It has a role as a metabolite.

CAS Number68051-23-0
PubChem CID70698300
IUPAC Name(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC57H90O29
Molecular Weight1239.3
XLogP-3.8
Topological Polar Surface Area470
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count29
Rotatable Bond Count15
Heavy Atom Count86
Formal Charge0
Complexity2470
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
InChI
InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1
InChIKey
MMBAMPXMNQQFQO-JQIGHYGPSA-N
Chemical Structure
2D Structure
2D structure of Npc88049
CAS: 68051-23-0
CID: 70698300
Formula: C57H90O29
MW: 1239.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1239.3
XLogP3-3.8
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count29
Rotatable Bond Count15
Exact Mass1238.55677683
Monoisotopic Mass1238.55677683
Topological Polar Surface Area470 Ų
Heavy Atom Count86
Formal Charge0
Complexity2470
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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