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Valepotriate (Standard)

CAT: 0804-HY-N0718RSize: 1 EachDry Ice: NoHazardous: No
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Description
Valepotriate (Standard) is the analytical standard of Valepotriate. This product is intended for research and analytical applications. Valepotriate can be isolated from Valeriana jatamansi Jones, has anti-epileptic and anti-cancer activities[1][2].
CAS Number
18296-44-1
Product Name Alternative
Valtrate (Standard)
UNSPSC
12352005
Target
Apoptosis; Reference Standards
Type
Reference Standards
Related Pathways
Apoptosis; Others
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/valepotriate-standard.html
Smiles
O=C(CC(C)C)O[C@@H]1[C@]2(CO2)[C@]([C@@H]3OC(CC(C)C)=O)([H])C(C(COC(C)=O)=CO3)=C1
Molecular Formula
C22H30O8
Molecular Weight
422.47
References & Citations
[1]Yan YY, et al. A novel derivative of valepotriate inhibits the PI3K/AKT pathway and causes Noxa-dependent apoptosis in human pancreatic cancer cells. Acta Pharmacol Sin. 2020 Feb 11.|[2]Wu A, et al. Anti-epileptic Effects of Valepotriate Isolated from Valeriana jatamansi Jones and Its Possible Mechanisms. Pharmacogn Mag. 2017 Jul-Sep;13 (51) :512-516.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Valtrate

Valtratum is a fatty acid ester.

CAS Number18296-44-1
PubChem CID442436
IUPAC Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
Molecular FormulaC22H30O8
Molecular Weight422.5
XLogP1.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity765
SMILES
CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
InChI
InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKey
BDIAUFOIMFAIPU-KVJIRVJXSA-N
Chemical Structure
2D Structure
2D structure of Valtrate
CAS: 18296-44-1
CID: 442436
Formula: C22H30O8
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass422.19406791
Monoisotopic Mass422.19406791
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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