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Scutebarbatine A

CAT: 0804-HY-N1260-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N1260-01Size:1 mg
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Description
Scutebarbatine A inhibits the proliferation of HCC cells and triggers their apoptosis via the activation of MAPK and ER stress[1].
CAS Number
176520-13-1
Product Name Alternative
(-) -Scutebarbatine A
UNSPSC
12352005
Target
Apoptosis
Type
Natural Products
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/scutebarbatine-a.html
Purity
98.76
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=CN=CC=C1)O[C@@H]2[C@]3(C)[C@@](CCC=C3C)([H])[C@](/C=C/C(CO4)=CC4=O)(C)[C@](O)(C)[C@H]2OC(C5=CC=CN=C5)=O
Molecular Formula
C32H34N2O7
Molecular Weight
558.62
References & Citations
[1]Feng PP, et al. Scutebarbatine A induces cytotoxicity in hepatocellular carcinoma via activation of the MAPK and ER stress signaling pathways. J Biochem Mol Toxicol. 2021;35 (5) :e22731.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Scutebarbatine A

(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate has been reported in Scutellaria barbata with data available.

CAS Number176520-13-1
PubChem CID45110781
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
Molecular FormulaC32H34N2O7
Molecular Weight558.6
XLogP3.6
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1150
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C
InChI
InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1
InChIKey
CFCKNUOZCOKYOO-JUJIBZTHSA-N
Chemical Structure
2D Structure
2D structure of Scutebarbatine A
CAS: 176520-13-1
CID: 45110781
Formula: C32H34N2O7
MW: 558.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass558.23660143
Monoisotopic Mass558.23660143
Topological Polar Surface Area125 Ų
Heavy Atom Count41
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TN2191Scutebarbatine A
TBW01476Scutebarbatine Y
CS-BT-00577Scutebarbatine Z
MCC71625-01Scutebarbatine W
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TN2194Scutebarbatine X

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