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Nuezhenide

CAT: 0013-GTR19159516-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159516-02Size:5 mg
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Description
Nuezhenide significantly protects human neuroblastoma SH-SY5Y cells from 6-hydroxydopamine-induced neurotoxicity.Nuezhenide is the main inhibitory compound of fruits, it shows a clear inhibitory effect to the seeds of wheat and Chinese cabbage.
CAS Number
39011-92-2
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 250 mg/mL (364.08 mM)
Smiles
C1=C (C (/C (=C\C) /[C@@H] (O1) O[C@@H]1O[C@@H] ([C@H] ([C@@H] ([C@H]1O) O) O) CO) CC (=O) OC[C@H]1O[C@H] ([C@@H] ([C@H] ([C@@H]1O) O) O) OCCc1ccc (cc1) O) C (=O) OC
Molecular Formula
C31H42O17
Molecular Weight
686.7
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Nuezhenide

Nuezhenide is natural product found in Fraxinus angustifolia, Syringa vulgaris, and other organisms.

CAS Number39011-92-2
PubChem CID6440999
IUPAC Namemethyl (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular FormulaC31H42O17
Molecular Weight686.7
XLogP-2.2
Topological Polar Surface Area261
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity1120
SMILES
C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1
InChIKey
STKUCSFEBXPTAY-YTECAPLWSA-N
Chemical Structure
2D Structure
2D structure of Nuezhenide
CAS: 39011-92-2
CID: 6440999
Formula: C31H42O17
MW: 686.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.7
XLogP3-2.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass686.24219987
Monoisotopic Mass686.24219987
Topological Polar Surface Area261 Ų
Heavy Atom Count48
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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