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Eclalbasaponin I

CAT: 0013-GTR19156032-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156032-02Size:200 mg
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Description
Eclalbasaponin I has anti-oxidative, and antitumor activities, it reduces oxidative stress-induced neural cell death by autophagy activation, it can dose-dependently inhibit the proliferation of hepatoma cell smmc-7721 with the IC (50) value of 111.1703 ug/ml.
CAS Number
158511-59-2
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (125.47 mM)
Smiles
CC (C) (CC[C@]12C (O[C@@H] ([C@@H] ([C@H]3O) O) O[C@H] (CO) [C@H]3O) =O) C[C@H]2C2=CC[C@H] ([C@@] (C) (CC3) [C@@H] (CC4) C (C) (C) [C@H]3O[C@@H] ([C@@H] ([C@H]3O) O) O[C@H] (CO) [C@H]3O) [C@]4 (C) [C@]2 (C) C[C@H]1O
Molecular Formula
C42H68O14
Molecular Weight
796.98
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Eclalbasaponin I

Eclalbasaponin I has been reported in Eclipta alba and Eclipta prostrata with data available.

CAS Number158511-59-2
PubChem CID10079039
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 FormulaC42H68O14
Molecular Weight797.0
XLogP3.5
Topological Polar Surface Area236
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1520
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45/h8,21-35,43-51H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1
InChIKey
ZKMRZIYTCZLEAV-VVJIWJAZSA-N
Chemical Structure
2D Structure
2D structure of Eclalbasaponin I
CAS: 158511-59-2
CID: 10079039
Formula: C42H68O14
MW: 797.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight797.0
XLogP33.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass796.46090684
Monoisotopic Mass796.46090684
Topological Polar Surface Area236 Ų
Heavy Atom Count56
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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