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δ-Tocotrienol prodrug-1

CAT: 0804-HY-163544Size: 1 EachDry Ice: NoHazardous: No
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Description
δ-Tocotrienol prodrug-1 (compound 5b) is a prodrug of δ-tocotrienol. δ-Tocotrienol prodrug-1 shows radioprotective efficacy. δ-Tocotrienol prodrug-1 promotes the hematopoietic progenitor and stem cell regeneration in murine bone marrow and spleen[1].
CAS Number
128254-90-0
UNSPSC
12352005
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/δ-tocotrienol-prodrug-1.html
Smiles
CC1=C2C(CC[C@](C)(O2)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C)=CC(OC(CCC(O)=O)=O)=C1
Molecular Formula
C31H44O5
Molecular Weight
496.68
References & Citations
[1]Zuo Z, et al. Radioprotective effectiveness of a novel delta-tocotrienol prodrug on mouse hematopoietic system against 60Co gamma-ray irradiation through inducing granulocyte-colony stimulating factor production. Eur J Med Chem. 2024 Apr 5;269:116346.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CAS Number128254-90-0
PubChem CID171714279
IUPAC Name4-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
Molecular FormulaC31H44O5
Molecular Weight496.7
XLogP8.1
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count36
Formal Charge0
Complexity819
SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC(=O)CCC(=O)O
InChI
InChI=1S/C31H44O5/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-18-31(6)19-17-26-21-27(20-25(5)30(26)36-31)35-29(34)16-15-28(32)33/h10,12,14,20-21H,7-9,11,13,15-19H2,1-6H3,(H,32,33)/b23-12+,24-14+/t31-/m1/s1
InChIKey
WAMXAKYRURXCTK-PEEHXICZSA-N
Chemical Structure
2D Structure
2D structure of 4-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CAS: 128254-90-0
CID: 171714279
Formula: C31H44O5
MW: 496.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.7
XLogP38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass496.31887450
Monoisotopic Mass496.31887450
Topological Polar Surface Area72.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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