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Chemical structure of Hellebrigenin

GC64786

Hellebrigenin

Also known as (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Hellebrigenin, one of bufadienolides belonging to cardioactive steroids, is isolated from traditional Chinese medicine Venenum Bufonis· Hellebrigenin induces DNA damage and cell cycle G2/M arrest· Hellebrigenin triggers mitochondria-mediated apoptosis

ChemicalCAS465-90-7MW416.51FormulaC24H32O6
CAS number
465-90-7
Molecular weight
416.51
Formula
C24H32O6
InChIKey
TVKPTWJPKVSGJB-XHCIOXAKSA-N
Catalogue number
GC64786
Brand
GLPBIO
Computed properties PubChem CID 259577 · XLogP 1.2 · TPSA 104 Ų · H-bond donors 3
XLogP
1.2
TPSA
104 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
30

SMILES C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O

Computed descriptors from PubChem (CID 259577), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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