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Uralsaponin C

CAT: 0931-TN5204-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5204-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262326-46-4
Target
Others
Related Pathways
Others
Bioactivity
Uralsaponin C shows the cytotoxic activity against the human cancer cell lines MGC-803, SW620, and SMMC-7721 with IC50 > 100 μmol/L.
Smiles
[H][C@@]12C[C@@](C)(CO)C[C@@H](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
Molecular Formula
C42H64O16
Molecular Weight
824.958
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Uralsaponin C

uralsaponin c has been reported in Glycyrrhiza inflata with data available.

CAS Number1262326-46-4
PubChem CID86278344
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC42H64O16
Molecular Weight824.9
XLogP2.5
Topological Polar Surface Area270
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count58
Formal Charge0
Complexity1680
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@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI
InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1
InChIKey
ZFSRTFFNWLQWAO-UEFFDLHQSA-N
Chemical Structure
2D Structure
2D structure of Uralsaponin C
CAS: 1262326-46-4
CID: 86278344
Formula: C42H64O16
MW: 824.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight824.9
XLogP32.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass824.41943595
Monoisotopic Mass824.41943595
Topological Polar Surface Area270 Ų
Heavy Atom Count58
Formal Charge0
Complexity1680
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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