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Jujuboside D

CAT: 0804-HY-N2046-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2046-01Size:1 mg
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Description
Jujuboside D (Jujuboside A1) is a dammarane-type saponin that can be isolated from the seeds of Ziziphus jujube[1].
CAS Number
194851-84-8
Product Name Alternative
Jujuboside A1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/jujuboside-d.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@@]34[C@@](CC[C@]1([H])[C@@]5([C@@](C(C)([C@H](CC5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)C)O)O)O)C)([H])CC2)C)([H])[C@]%11([H])[C@@](OC4)(O[C@H](C[C@@]%11(O)C)/C=C(C)\C)C3
Molecular Formula
C58H94O26
Molecular Weight
1207.35
References & Citations
[1]Zhi Yu, et al. Dammarane-type saponins from Ziziphus jujube. J Asian Nat Prod Res. 2014;16 (2) :200-5.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Jujuboside A1
CAS Number194851-84-8
PubChem CID101709344
IUPAC Name(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC58H94O26
Molecular Weight1207.3
XLogP-1.6
Topological Polar Surface Area394
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count84
Formal Charge0
Complexity2330
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]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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+,50-,51+,52+,54+,55-,56+,57+,58+/m1/s1
InChIKey
KVKRFLVYJLIZFD-DNXUZUIXSA-N
Chemical Structure
2D Structure
2D structure of Jujuboside A1
CAS: 194851-84-8
CID: 101709344
Formula: C58H94O26
MW: 1207.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1207.3
XLogP3-1.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1206.60333310
Monoisotopic Mass1206.60333310
Topological Polar Surface Area394 Ų
Heavy Atom Count84
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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