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Shizukaol B

CAT: 0804-HY-N8371-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N8371-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Shizukaol B is a lindenane-type dimeric sesquiterpene, used to be isolated from the whole plant of Chloranthus henryi. Shizukaol B has anti-inflammatory effect against lipopolysaccharide (LPS) -induced activation of BV2 microglial cells. Shizukaol B inhibits iNOS and COX-2, and suppresses NO production, TNF-α, and IL-1β expression[1].
CAS Number
142279-40-1
UNSPSC
12352005
Target
COX; Interleukin Related; NO Synthase; TNF Receptor
Type
Natural Products
Related Pathways
Apoptosis; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/shizukaol-b.html
Purity
96.0
Solubility
10 mM in DMSO
Smiles
COC(/C(C)=C1[C@]2([H])[C@@]34[C@](CC5=C2[C@]([C@@]6([H])[C@]5([H])C6)([C@H](C/1=O)O)C)([H])[C@]7([C@@]8([H])[C@]([C@@]9([C@]7([H])CC3=C(COC(CCC(OC/C=C(C(OC9)=O)/C)=O)=O)C(O4)=O)O)([H])C8)C)=O
Molecular Formula
C40H44O13
Molecular Weight
732.77
References & Citations
[1]Pan LL, et al. Shizukaol B, an active sesquiterpene from Chloranthus henryi, attenuates LPS-induced inflammatory responses in BV2 microglial cells. Biomed Pharmacother. 2017 Apr;88:878-884.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
COX-2; IL-1; iNOS

Chemical Information

Shizukaol B

Shizukaol B is a triterpenoid. It has a role as a metabolite.

CAS Number142279-40-1
PubChem CID56661508
IUPAC Namemethyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
Molecular FormulaC40H44O13
Molecular Weight732.8
XLogP0.7
Topological Polar Surface Area189
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Heavy Atom Count53
Formal Charge0
Complexity1970
SMILES
C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
InChI
InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1
InChIKey
NCEFZVURTXZBJM-CLPLISGISA-N
Chemical Structure
2D Structure
2D structure of Shizukaol B
CAS: 142279-40-1
CID: 56661508
Formula: C40H44O13
MW: 732.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight732.8
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Exact Mass732.27819145
Monoisotopic Mass732.27819145
Topological Polar Surface Area189 Ų
Heavy Atom Count53
Formal Charge0
Complexity1970
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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