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4,4′-Secalonic acid D

CAT: 0804-HY-N15380Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N15380Size:1 Each
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Description
4,4′-Secalonic acid D (Compound 12) is a PARP1 inhibitor. 4,4′-Secalonic acid D induces the accumulation of ROS and DNA damage, activates the caspase-3/GSDME pathway, and triggers apoptosis and pyroptosis of tumor cells by inhibiting PARP1. 4,4′-Secalonic acid D has anti-tumor activity[1].
CAS Number
2265910-52-7
UNSPSC
12352005
Target
Apoptosis; Caspase; PARP; Pyroptosis; Reactive Oxygen Species (ROS)
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Epigenetics; Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Cancer
Smiles
O[C@H]1[C@](C2=C(O)C[C@@H]1C)(C(OC)=O)OC3=C(C4=C(O[C@]5(C(OC)=O)C(C6=O)=C(O)C[C@H](C)[C@H]5O)C6=C(O)C=C4)C=CC(O)=C3C2=O
Molecular Formula
C32H30O14
Molecular Weight
638.57
References & Citations
[1]Zhang MK, et al. Structurally diverse tetrahydroxanthone analogues from Paraconiothyrium sp. AC31 with pyroptosis induction through targeted inhibition of PARP1 in hepatocellular carcinoma cells. Bioorg Chem. 2025 Feb 26;157:108310.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

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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