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Gracillin

CAT: 0804-HY-N0706-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0706-05Size:50 mg
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Description
Gracillin is a steroidal saponin that can be extracted from the roots of the plant and has anti-tumor properties. Gracillin can induce cancer cell apoptosis and autophagy[1][2].
CAS Number
19083-00-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Autophagy
Type
Natural Products
Related Pathways
Apoptosis; Autophagy
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Gracillin.html
Concentration
10mM
Purity
99.94
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@@]12[C@]([C@@H]3C)([H])[C@](O[C@]34CC[C@@H](C)CO4)([H])C[C@@]1([H])[C@@](CC=C5[C@@]6(CC[C@H](O[C@@](O[C@H](CO)[C@@H](O)[C@@H]7O[C@]([C@@H]([C@@H](O)[C@@H]8O)O)([H])O[C@@H]8CO)([H])[C@@H]7O[C@@](O[C@@H](C)[C@H](O)[C@H]9O)([H])[C@@H]9O)C5)C)([H])[C@]6([H])CC2
Molecular Formula
C45H72O17
Molecular Weight
885.04
Precautions
H302, H315, H319, H335
References & Citations
[1]Min HY, et al. The natural compound gracillin exerts potent antitumor activity by targeting mitochondrial complex II. Cell Death Dis. 2019 Oct 24;10 (11) :810. |[2]Yang J, et al. Gracillin Isolated from Reineckia carnea Induces Apoptosis of A549 Cells via the Mitochondrial Pathway. Drug Des Devel Ther. 2021 Jan 20;15:233-243.|[3]Li Y, et al. Gracillin Shows Potential Efficacy Against Non-Small Cell Lung Cancer Through Inhibiting the mTOR Pathway. Front Oncol. 2022 Mar 22;12:851300.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Gracillin

Gracillin is a triterpenoid.

CAS Number19083-00-2
PubChem CID159861
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC45H72O17
Molecular Weight885.0
XLogP1.4
Topological Polar Surface Area256
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1620
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
YQEMAEKYNNOCBY-IEMDQPGHSA-N
Chemical Structure
2D Structure
2D structure of Gracillin
CAS: 19083-00-2
CID: 159861
Formula: C45H72O17
MW: 885.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight885.0
XLogP31.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass884.47695082
Monoisotopic Mass884.47695082
Topological Polar Surface Area256 Ų
Heavy Atom Count62
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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