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Valeriandoid F

CAT: 0804-HY-N8174-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N8174-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Valeriandoid F is an iridoid, which potently inhibits NO production with an IC50 value of 0.88 μM. Valeriandoid F has anti-inflammatory and antiproliferative activities[1].
CAS Number
1427162-60-4
UNSPSC
12352005
Target
NO Synthase
Type
Natural Products
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/valeriandoid-f.html
Solubility
10 mM in DMSO
Smiles
COC[C@@]1([C@]([C@@H]2OC(CC(C)C)=O)([H])C(C(COC(C)=O)=CO2)=C[C@@H]1OC(CC(C)C)=O)O
Molecular Formula
C23H34O9
Molecular Weight
454.51
References & Citations
[1]Huan Liu, et al. Iridoids from Valeriana jatamansi with anti-inflammatory and antiproliferative properties. Phytochemistry. 2021 Apr;184:112681.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Valeriandoid F
CAS Number1427162-60-4
PubChem CID102288345
IUPAC Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
Molecular FormulaC23H34O9
Molecular Weight454.5
XLogP1.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count32
Formal Charge0
Complexity767
SMILES
CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
InChI
InChI=1S/C23H34O9/c1-13(2)7-19(25)31-18-9-17-16(10-29-15(5)24)11-30-22(32-20(26)8-14(3)4)21(17)23(18,27)12-28-6/h9,11,13-14,18,21-22,27H,7-8,10,12H2,1-6H3/t18-,21+,22-,23+/m0/s1
InChIKey
PLZXHNBBZHPBIM-OUFMZXHOSA-N
Chemical Structure
2D Structure
2D structure of Valeriandoid F
CAS: 1427162-60-4
CID: 102288345
Formula: C23H34O9
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass454.22028266
Monoisotopic Mass454.22028266
Topological Polar Surface Area118 Ų
Heavy Atom Count32
Formal Charge0
Complexity767
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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