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Uralsaponin D

CAT: 0931-TN5205-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5205-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262489-44-0
Target
Phosphatase, Others
Related Pathways
Others, Metabolism
Bioactivity
Uralsaponin D displayed the inhibition on the growth of cancer cells with IC50 at 18.3-41.6 μmol/L, it could significantly increase the cytotoxic activity after hydrolysis.
Smiles
[H][C@@]12C[C@@]3(C[C@@H](OC3=O)[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Molecular Formula
C42H58O18
Molecular Weight
850.908
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Uralsaponin D

Uralsaponin D has been reported in Glycyrrhiza inflata with data available.

CAS Number1262489-44-0
PubChem CID102051868
IUPAC Name(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-21-carboxylic acid
Molecular FormulaC42H58O18
Molecular Weight850.9
XLogP2.9
Topological Polar Surface Area293
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Heavy Atom Count60
Formal Charge0
Complexity1880
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C(=O)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
InChI
InChI=1S/C42H58O18/c1-37(2)19-7-10-41(6)30(18(43)13-16-17-14-42(35(53)54)15-21(57-36(42)55)38(17,3)11-12-40(16,41)5)39(19,4)9-8-20(37)56-34-29(25(47)24(46)28(59-34)32(51)52)60-33-26(48)22(44)23(45)27(58-33)31(49)50/h13,17,19-30,33-34,44-48H,7-12,14-15H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t17-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,33-,34+,38+,39-,40+,41+,42+/m0/s1
InChIKey
JHJRJJRSKZLTFQ-AEZYHTSRSA-N
Chemical Structure
2D Structure
2D structure of Uralsaponin D
CAS: 1262489-44-0
CID: 102051868
Formula: C42H58O18
MW: 850.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight850.9
XLogP32.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Exact Mass850.36231500
Monoisotopic Mass850.36231500
Topological Polar Surface Area293 Ų
Heavy Atom Count60
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count20
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
MBS5787389Uralsaponin D
MBS5787388Uralsaponin C
GTR19266136-01Uralsaponin B
RM-G121831-01Glycyrrhizic Acid Impurity 31 (Uralsaponin B)

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