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Polygalacin D

CAT: 0931-TN2091-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2091-04Size:25 mg
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CAS Number
66663-91-0
Target
Apoptosis, IAP
Related Pathways
Apoptosis
Purity
0.9977
Bioactivity
Polygalacin D shows anti- proliferation, anti-inflammary, and hepatoprotective activities, it can inhibit the expression of lipopolysaccharide (LPS) -induced iNOS and COX-2 protein and mRNA without an appreciable cytotoxic effect on RAW 264.7 macrophages, and can suppress induction by LPS of pro-inflammatory cytokines such as prostaglandin E2 (PGE2) .
Smiles
[H][C@@]1(O[C@H]2[C@H](O)CO[C@@]([H])(O[C@H]3[C@H](C)O[C@@]([H])(O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)C[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@]7([H])CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)OC[C@](O)(CO)[C@H]1O
Molecular Formula
C57H92O27
Molecular Weight
1209.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(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] (4aR,5R,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-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

Polygalacin D is a triterpenoid saponin. It has a role as a metabolite.

CAS Number66663-91-0
PubChem CID46173909
IUPAC Name[(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] (4aR,5R,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-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 FormulaC57H92O27
Molecular Weight1209.3
XLogP-2.5
Topological Polar Surface Area433
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count14
Heavy Atom Count84
Formal Charge0
Complexity2370
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(C)CO)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/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1
InChIKey
BDCUGHMNUOTFKX-DDRWPPTGSA-N
Chemical Structure
2D Structure
2D structure of [(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] (4aR,5R,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-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
CAS: 66663-91-0
CID: 46173909
Formula: C57H92O27
MW: 1209.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1209.3
XLogP3-2.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count14
Exact Mass1208.58259765
Monoisotopic Mass1208.58259765
Topological Polar Surface Area433 Ų
Heavy Atom Count84
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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Alternative Products

CatalogName
HY-N10074Polygalacin D2
HY-N6064Polygalacin D
HY-N13164-01Polygalacin D3

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