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Demethylzeylasteral

CAT: 0804-HY-N0587-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0587-03Size:10 mg
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Description
Demethylzeylasteral is an orally active triterpenoid compound isolated from Tripterygium wilfordii, which has functions such as anti-inflammatory, anti-tumor, anti fertility, estrogen metabolism regulation, immune suppression, and immune system regulation [1][2].
CAS Number
107316-88-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Estrogen Receptor/ERR; FAK; NF-κB; TGF-beta/Smad
Type
Natural Products
Related Pathways
Apoptosis; NF-κB; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt; TGF-beta/Smad; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer; Endocrinology; Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/demethylzeylasteral.html
Concentration
10mM
Purity
99.92
Solubility
DMSO : 175 mg/mL (ultrasonic)
Smiles
C[C@](C1=CC2=O)(CC[C@]3(C)[C@@]4([H])C[C@@](C(O)=O)(C)CC3)[C@]4(CC[C@]1(C5=C2C(C=O)=C(O)C(O)=C5)C)C
Molecular Formula
C29H36O6
Molecular Weight
480.59
Precautions
H302, H315, H319, H335
References & Citations
[1]Zhang K, et al. Demethylzeylasteral inhibits glioma growth by regulating the miR-30e-5p/MYBL2 axis. Cell Death Dis. 2018 Oct 10;9 (10) :1035. |[2]Li L, et al. Demethylzeylasteral (T-96) inhibits triple-negative breast cancer invasion by blocking the canonical and non-canonical TGF-β signaling pathways. Naunyn Schmiedebergs Arch Pharmacol. 2019 May;392 (5) :593-603. |[3]Zhao Y, et al. Demethylzeylasteral inhibits cell proliferation and induces apoptosis through suppressing MCL1 in melanoma cells. Cell Death Dis. 2017 Oct 26;8 (10) :e3133. |[4]Wang Q, et al. Demethylzeylasteral ameliorates inflammation in a rat model of unilateral ureteral obstruction through inhibiting activation of the NF‑κB pathway. Mol Med Rep. 2017 Jul;16 (1) :373-379. |[5]Huang Y, et al. Experimental study of the anti-atherosclerotic effect of demethylzeylasteral. Exp Ther Med. 2017 Jun;13 (6) :2787-2792.|[6]Chen K, et al. Demethylzeylasteral attenuates hepatic stellate cell activation and liver fibrosis by inhibiting AGAP2 mediated signaling. Phytomedicine. 2022 Oct;105:154349.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Demethylzeylasteral

Demethylzeylasteral is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent, a nephroprotective agent and a plant metabolite. It is a member of benzenediols, an arenecarbaldehyde, a carbopolycyclic compound, an oxo monocarboxylic acid, a cyclic ketone and an enone.

CAS Number107316-88-1
PubChem CID10322911
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Molecular FormulaC29H36O6
Molecular Weight480.6
XLogP6.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity1000
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O
InChI
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
InChIKey
ZDZSFWLPCFRASW-CPISFEQASA-N
Chemical Structure
2D Structure
2D structure of Demethylzeylasteral
CAS: 107316-88-1
CID: 10322911
Formula: C29H36O6
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass480.25118886
Monoisotopic Mass480.25118886
Topological Polar Surface Area112 Ų
Heavy Atom Count35
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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563474Demethylzeylasteral
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A14745-50Demethylzeylasteral 50mg
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A14745-25Demethylzeylasteral 25mg
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