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Theasaponin E2

CAT: 0013-GTR19219409-02Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219409-02Size:20 mg
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Description
Theasaponin E2 is a bioactive saponin isolated from Camellia sinensis. It demonstrates cytotoxic activity in vitro against human leukemia cell lines, including K562 and HL60 cells, with a reported IC50 of 14.7 μg/mL, supporting its investigation in cancer research.
CAS Number
220114-30-7
Smiles
C (OC (C) =O) [C@]12[C@] (C=3[C@@] (C) (C[C@H]1O) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) ([C@@] (C=O) (C) [C@@H] (O[C@H]6[C@H] (O[C@@H]7O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]7O) [C@@H] (O[C@H]8[C@H] (O[C@H]9[C@H] (O) [C@@H] (O) [C@H] (O) CO9) [C@@H] (O) [C@@H] (O) CO8) [C@H] (O) [C@@H] (C (O) =O) O6) CC5) [H]) [H]) (CC (C) (C) [C@@H] (OC (/C (=C\C) /C) =O) [C@@H]2O) [H]
Molecular Formula
C59H90O27
Molecular Weight
1231.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Theasaponin E2

ULCAETSBOZKEPM-WUXQPFAESA-N has been reported in Camellia sinensis with data available.

CAS Number220114-30-7
PubChem CID44566567
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-[(Z)-but-2-enoyl]oxy-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC58H88O27
Molecular Weight1217.3
XLogP-1.3
Topological Polar Surface Area424
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count17
Heavy Atom Count85
Formal Charge0
Complexity2500
SMILES
C/C=C\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
InChI
InChI=1S/C58H88O27/c1-9-10-34(65)81-47-46(73)58(23-78-24(2)61)26(17-53(47,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)64)80-52-45(85-50-40(71)38(69)37(68)29(19-59)79-50)42(41(72)43(83-52)48(74)75)82-51-44(36(67)28(63)21-77-51)84-49-39(70)35(66)27(62)20-76-49/h9-11,22,26-33,35-47,49-52,59,62-64,66-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
InChIKey
ULCAETSBOZKEPM-WUXQPFAESA-N
Chemical Structure
2D Structure
2D structure of Theasaponin E2
CAS: 220114-30-7
CID: 44566567
Formula: C58H88O27
MW: 1217.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1217.3
XLogP3-1.3
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count17
Exact Mass1216.55129753
Monoisotopic Mass1216.55129753
Topological Polar Surface Area424 Ų
Heavy Atom Count85
Formal Charge0
Complexity2500
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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