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4,4′-Secalonic acid D

CAT: 0013-GTR19248532-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248532-01Size:10 mg
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Description
4,4′-Secalonic acid D is a potent PARP1 inhibitor that induces tumor cell death through apoptosis and pyroptosis by promoting ROS accumulation, DNA damage, and caspase-3/GSDME pathway activation. This small molecule is a valuable research tool for studying cancer cell death mechanisms in both in vitro and in vivo experimental models.
CAS Number
2265910-52-7
Field of Research
Cell Biology, Epigenetics & Chromatin, Immunology & Inflammation, Metabolism Research, Molecular Biology, Protein Biochemistry, Signal Transduction
Smiles
C (OC) (=O) [C@]12C (C (=O) C=3C (O1) =C (C=CC3O) C4=C5C (C (=O) C=6[C@@] (C (OC) =O) (O5) [C@H] (O) [C@@H] (C) CC6O) =C (O) C=C4) =C (O) C[C@H] (C) [C@H]2O
Molecular Formula
C32H30O14
Molecular Weight
638.572
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Versixanthone M

Versixanthone M is a member of xanthenes.

CAS Number2265910-52-7
PubChem CID12309483
IUPAC Namemethyl (3S,4R,4aR)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Molecular FormulaC32H30O14
Molecular Weight638.6
XLogP3.1
Topological Polar Surface Area227
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge0
Complexity1300
SMILES
C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@]2([C@@H]1O)C(=O)OC)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@H]([C@@]6(O5)C(=O)OC)O)C)O)O)O
InChI
InChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-34,37-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1
InChIKey
KJWBDLZJSUSOLZ-OCHURCMPSA-N
Chemical Structure
2D Structure
2D structure of Versixanthone M
CAS: 2265910-52-7
CID: 12309483
Formula: C32H30O14
MW: 638.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.6
XLogP33.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass638.16355563
Monoisotopic Mass638.16355563
Topological Polar Surface Area227 Ų
Heavy Atom Count46
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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