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Shizukaol D

CAT: 0804-HY-N1302Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N1302Size:1 Each
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Description
Shizukaol D is a dimeric sesquiterpene isolated from Chloranthus serratus. Shizukaol D induces apoptosis and attenuated Wnt signalling[1].
CAS Number
142279-42-3
UNSPSC
12352005
Target
Apoptosis; Wnt
Type
Natural Products
Related Pathways
Apoptosis; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/shizukaol-d.html
Solubility
10 mM in DMSO
Smiles
C/C(C(OC)=O)=C(C1=O)\[C@](C([C@]2([C@H]1O)C)=C([C@]3([H])[C@@]2([H])C3)C4)([H])[C@@](C(C[C@@]5([H])[C@@H]6COC(C)=O)=C7CO)(OC7=O)[C@]4([H])[C@]5([C@@]8([H])[C@]6([H])C8)C
Molecular Formula
C33H38O9
Molecular Weight
578.65
References & Citations
[1]Lisha Tang, et al. Shizukaol D, a Dimeric Sesquiterpene Isolated from Chloranthus serratus, Represses the Growth of Human Liver Cancer Cells by Modulating Wnt Signalling Pathway. PLoS One. 2016, 11, 3.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Shizukaol D

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

CAS Number142279-42-3
PubChem CID70698151
IUPAC Namemethyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
Molecular FormulaC33H38O9
Molecular Weight578.6
XLogP1.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity1500
SMILES
C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6COC(=O)C)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
InChI
InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
InChIKey
UEHIWILSQZCXQY-LWKKLXHHSA-N
Chemical Structure
2D Structure
2D structure of Shizukaol D
CAS: 142279-42-3
CID: 70698151
Formula: C33H38O9
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass578.25158279
Monoisotopic Mass578.25158279
Topological Polar Surface Area136 Ų
Heavy Atom Count42
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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