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Melafolone

CAT: 0931-T71032-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T71032-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129724-42-1
Target
Others
Related Pathways
Others
Bioactivity
Melafolone is a natural dual inhibitor of cox-2 and egfr, improving program death 1 (pd-1) checkpoint blockade therapy through normalizing tumor vasculature and pd-l1 downregulation
Smiles
C(/C=C/C1=CC=CC=C1)(=O)C2=C(OC)C(OC(C(CC)C)=O)=C(O)C(OC)=C2O
Molecular Formula
C22H24O7
Molecular Weight
400.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Melafolone
CAS Number129724-42-1
PubChem CID5319329
IUPAC Name[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Molecular FormulaC22H24O7
Molecular Weight400.4
XLogP4.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity570
SMILES
CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
InChI
InChI=1S/C22H24O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h6-13,24-25H,5H2,1-4H3/b12-11+
InChIKey
BICSVVFMOSJUCU-VAWYXSNFSA-N
Chemical Structure
2D Structure
2D structure of Melafolone
CAS: 129724-42-1
CID: 5319329
Formula: C22H24O7
MW: 400.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.4
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass400.15220310
Monoisotopic Mass400.15220310
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-165394Melafolone

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